Mrv0541 02241215172D          

 16 18  0  0  0  0            999 V2000
    2.4283    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    0.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -1.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -0.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    0.8091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    1.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003628

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C(N)=NC2=C1C=CC1=C2N=C(C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)

> <INCHI_KEY>
DVCCCQNKIYNAKB-UHFFFAOYSA-N

> <FORMULA>
C11H11N5

> <MOLECULAR_WEIGHT>
213.2385

> <EXACT_MASS>
213.101445377

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.95580438437837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.7957068386666666

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.76072436491985

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
60.02279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4670

> <NAME>
2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline

> <CAS>
77500-04-0

> <SYNONYMS>
2-Amino-3,8-dimethyl-3H-Imidazo(4,5-f)quinoxaline; 2-amino-3,8-Dimethyl-3H-imidazo[4,5-F]quinoxaline; 2-Amino-3,8-dimethylimidazo(4,5-f)quinoxaline; 2-Amino-3,8-dimethylimidazo[4,5-f ]quinoxaline; 2-amino-3,8-dimethylimidazo[4,5-f]quinoxaline; 3,8-DiMeIQX; 3,8-Dimethyl-3H-Imidazo(4,5-f)quinoxalin-2-amine; 3,8-Dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine; 3,8-Dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine, 9CI; 3,8-Dimethylimidazo(4,5-f)quinoxaline-2-amine; 8-MeIQX; 8-Methyl-IQX; Me-iqx; MeIQx; MeIQx (2-Amino-3,8-dimethylimidazo[4,5-<i>f</i>]quinoxaline); Meiqx CPD

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Natural Compound; Food Additive

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