Mrv0541 02231215552D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB02048

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])N1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)/p+1

> <INCHI_KEY>
CDIOIIJXUJXYPB-UHFFFAOYSA-O

> <FORMULA>
C3H6N5

> <MOLECULAR_WEIGHT>
112.1132

> <EXACT_MASS>
112.062320217

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9166934111857692

> <JCHEM_AVERAGE_POLARIZABILITY>
10.236349117535164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[amino(1H-1,2,4-triazol-1-yl)methylidene]azanium

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-1.2954647446666665

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.041540670767434

> <JCHEM_POLAR_SURFACE_AREA>
82.32000000000001

> <JCHEM_REFRACTIVITY>
50.875499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02048

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03150

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2,4-Triazole-Carboxamidine

$$$$