Mrv1909 12051923432D          

 10 11  0  0  0  0            999 V2000
   -0.6654    1.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    0.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -0.9819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -0.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    0.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04076

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1N=CNC2=C1NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

> <INCHI_KEY>
FDGQSTZJBFJUBT-UHFFFAOYSA-N

> <FORMULA>
C5H4N4O

> <MOLECULAR_WEIGHT>
136.1115

> <EXACT_MASS>
136.03851077

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.782205311148328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.3616587753333333

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.873385784880627

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.409939285794493

> <JCHEM_PKA_STRONGEST_BASIC>
2.284234192567251

> <JCHEM_POLAR_SURFACE_AREA>
70.14

> <JCHEM_REFRACTIVITY>
35.611799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04076

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hypoxanthine

$$$$