S60
  Mrv0541 02241214082D          

 16 18  0  0  0  0            999 V2000
   -1.8990    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    0.8919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    0.8919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    0.7343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -0.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -1.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -0.3456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08511

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC2=C(N1)C=C1C(=O)NC(N)=NC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)

> <INCHI_KEY>
PLJNUNPYZVVIRA-UHFFFAOYSA-N

> <FORMULA>
C10H9N5O

> <MOLECULAR_WEIGHT>
215.2114

> <EXACT_MASS>
215.080709935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007791029579855697

> <JCHEM_AVERAGE_POLARIZABILITY>
21.9430566781788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-2-methyl-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.09361545199999968

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.692561755569947

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.062072063859786

> <JCHEM_PKA_STRONGEST_BASIC>
4.925071258768116

> <JCHEM_POLAR_SURFACE_AREA>
96.16

> <JCHEM_REFRACTIVITY>
59.539899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08511

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

$$$$