Mrv1909 12072118032D          

 10 11  0  0  0  0            999 V2000
    0.8299   -0.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    1.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -1.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114    0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03506

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1NC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H,(H2,7,9,10)

> <INCHI_KEY>
YRVFQPBPZCRUDX-UHFFFAOYSA-N

> <FORMULA>
C6H6N4

> <MOLECULAR_WEIGHT>
134.1386

> <EXACT_MASS>
134.059246212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0992440759339783

> <JCHEM_AVERAGE_POLARIZABILITY>
12.93107269541169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5H-pyrrolo[3,2-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.29987935066666666

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.996768668807327

> <JCHEM_PKA_STRONGEST_BASIC>
5.087303873510724

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
38.4507

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03506

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00355

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5H-pyrrolo[3,2-d]pyrimidin-4-amine

> <SYNONYMS>
5H-Pyrrolo[3,2-d]pyrimidin-4-amine; 9-deazaadenine

$$$$