Mrv2304 12122305552D          

  9  9  0  0  0  0            999 V2000
    1.2551    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    0.7291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01788

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(=N)C(=C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3

> <INCHI_KEY>
AXFPKNUSOMMYRV-UHFFFAOYSA-N

> <FORMULA>
C6H7N3

> <MOLECULAR_WEIGHT>
121.1399

> <EXACT_MASS>
121.063997239

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9998864420308733

> <JCHEM_AVERAGE_POLARIZABILITY>
12.332794820648077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-methylidene-4,5-dihydropyrimidin-4-imine

> <JCHEM_LOGP>
-0.5714856509999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9277553673740533

> <JCHEM_POLAR_SURFACE_AREA>
48.57

> <JCHEM_REFRACTIVITY>
45.5146

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-methylidenepyrimidin-4-imine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01788

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01833

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-methyl-5-methylidenepyrimidin-4-imine

> <SYNONYMS>
2-Methyl-5-methylene-4(5H)-pyrimidinimine; 4-Imino-5-Methidyl-2-Methylpyrimidine

$$$$