Mrv0541 04241314542D          
 
  7  7  0  0  0  0            999 V2000
   12.7287  -10.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7287  -11.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4448  -11.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1568  -11.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1568  -10.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4448  -10.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4460   -9.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06637

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)

> <INCHI_KEY>
InChIKey=NUKYPUAOHBNCPY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.621496288874283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
94.053098202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridin-4-amine

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.07335256499999997

> <ALOGPS_LOGS>
0.46

> <JCHEM_MASS>
94.1145

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.948003829469476

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
28.6015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4 aminopyridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06637

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dalfampridine

> <SYNONYMS>
4-Aminopyridine; 4-AP; EL-970; Fampridine; Fampridine-SR

> <BRANDS>
Ampyra ; Fampyra 

$$$$