Mrv1909 12231902592D          

  8  8  0  0  0  0            999 V2000
   -0.3599   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -1.2409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    1.2409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11640

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=NC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)

> <INCHI_KEY>
OYTKINVCDFNREN-UHFFFAOYSA-N

> <FORMULA>
C5H7N3

> <MOLECULAR_WEIGHT>
109.132

> <EXACT_MASS>
109.063997237

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9944427503530452

> <JCHEM_AVERAGE_POLARIZABILITY>
10.93902381732612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-3,4-diamine

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.9022785189999999

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.252719353321973

> <JCHEM_POLAR_SURFACE_AREA>
64.93

> <JCHEM_REFRACTIVITY>
33.301899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11640

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Amifampridine

> <SYNONYMS>
3,4 diaminopyridine; 3,4-DAP; 3,4-Diaminopyridine; 3,4-Pyridinediamine; 4,5-Diaminopyridine; Amifampridine; DAP

> <PRODUCTS>
Amifampridine Serb; Firdapse; Ruzurgi

> <INTERNATIONAL_BRANDS>
Firdapse; Zenas

> <SALTS>
Amifampridine phosphate

$$$$