Mrv1909 04232020352D          

 16 17  0  0  0  0            999 V2000
   -0.1637    1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -0.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782    0.4267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -0.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506   -0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    0.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -0.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01825

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=CC=CC(C)=C2N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3O/c1-5-3-2-4-6-7(5)11-9(10)12-8(6)13/h2-4H,1H3,(H3,10,11,12,13)

> <INCHI_KEY>
NLLZAHIPYDRNRQ-UHFFFAOYSA-N

> <FORMULA>
C9H9N3O

> <MOLECULAR_WEIGHT>
175.1873

> <EXACT_MASS>
175.074561925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011360322661685303

> <JCHEM_AVERAGE_POLARIZABILITY>
17.678244369449324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-8-methyl-1,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.5280938243333333

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.954359364231664

> <JCHEM_PKA_STRONGEST_BASIC>
4.055922005691407

> <JCHEM_POLAR_SURFACE_AREA>
67.48

> <JCHEM_REFRACTIVITY>
50.7965

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01825

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02114

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-amino-8-methyl-4(1H)-quinazolinone

$$$$