OA4
  Mrv0541 02241214002D          

 19 21  0  0  0  0            999 V2000
   -1.0523   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -0.3401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -1.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    0.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957   -1.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  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
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08317

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=CC2=NC(N)=NC(N)=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4/c1-9-11(10-5-3-2-4-6-10)7-8-12-13(9)14(16)19-15(17)18-12/h2-8H,1H3,(H4,16,17,18,19)

> <INCHI_KEY>
HUCOXWPHDFINIW-UHFFFAOYSA-N

> <FORMULA>
C15H14N4

> <MOLECULAR_WEIGHT>
250.2985

> <EXACT_MASS>
250.121846468

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.878065463779143

> <JCHEM_AVERAGE_POLARIZABILITY>
27.587402498218086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-6-phenylquinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.201100933666667

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.00700285740835

> <JCHEM_PKA_STRONGEST_BASIC>
7.538650581877562

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
78.63820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08317

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-methyl-6-phenylquinazoline-2,4-diamine

$$$$