Mrv0541 02231216102D          

 19 20  0  0  0  0            999 V2000
   -2.4919    4.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    3.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    4.5202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    3.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    1.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    2.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    4.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    3.1612    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02391

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N(CCNC(CO)CO)C=N2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)

> <INCHI_KEY>
XYCDSKWPYZSIDU-UHFFFAOYSA-N

> <FORMULA>
C10H16N6O3

> <MOLECULAR_WEIGHT>
268.2724

> <EXACT_MASS>
268.128388408

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9819646599306892

> <JCHEM_AVERAGE_POLARIZABILITY>
26.23867908504714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-6,7-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.661515032066018

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.74551576859322

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.69862252172708

> <JCHEM_PKA_STRONGEST_BASIC>
8.740940799803024

> <JCHEM_POLAR_SURFACE_AREA>
137.79

> <JCHEM_REFRACTIVITY>
69.21039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02391

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01667

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One

$$$$