Mrv1909 01202018412D          

 15 16  0  0  0  0            999 V2000
   -0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  1  6  1  0  0  0  0
  3  9  1  0  0  0  0
  2  3  2  0  0  0  0
  9 10  2  0  0  0  0
  3  4  1  0  0  0  0
 10 11  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  2  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  7  2  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04168

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C(Br)=C(N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)

> <INCHI_KEY>
CIUUIPMOFZIWIZ-UHFFFAOYSA-N

> <FORMULA>
C10H8BrN3O

> <MOLECULAR_WEIGHT>
266.094

> <EXACT_MASS>
264.98507454

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.0518735112162215e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
22.0870081120906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-5-bromo-6-phenyl-1,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
0.9969319956666669

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.490883718392766

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.133986938316196

> <JCHEM_PKA_STRONGEST_BASIC>
2.831669188043478

> <JCHEM_POLAR_SURFACE_AREA>
67.48

> <JCHEM_REFRACTIVITY>
61.24090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04168

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00347

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bropirimine

> <SYNONYMS>
Bropirimina; Bropirimine; Bropiriminum

$$$$