1HP
  Mrv0541 02241213042D          

 18 20  0  0  0  0            999 V2000
   -0.3099    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    0.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    0.9606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    1.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    1.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625   -1.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11  1  2  0  0  0  0
 12 11  1  0  0  0  0
 12 18  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06898

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(N)=NC2=C1C=C(C=N2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N4O/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)

> <INCHI_KEY>
UGJXOCBVCWTJFP-UHFFFAOYSA-N

> <FORMULA>
C13H12N4O

> <MOLECULAR_WEIGHT>
240.2606

> <EXACT_MASS>
240.101111026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.011944632310102328

> <JCHEM_AVERAGE_POLARIZABILITY>
25.711204768184245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl}phenol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.7894962833333325

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.761421956408256

> <JCHEM_PKA_STRONGEST_BASIC>
5.141877343110268

> <JCHEM_POLAR_SURFACE_AREA>
76.96000000000001

> <JCHEM_REFRACTIVITY>
70.57190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06898

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol

$$$$