Mrv1718006011809482D          

 26 29  0  0  0  0            999 V2000
   -2.1431    0.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    0.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    1.6353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    2.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -2.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -0.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  2  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  2  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 11  1  0  0  0  0
  7  8  2  0  0  0  0
  4 17  1  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
 18 19  2  0  0  0  0
  4  1  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  2  0  0  0  0
 10  5  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  8 18  1  0  0  0  0
  2  3  1  0  0  0  0
 15 24  1  0  0  0  0
 11 12  2  0  0  0  0
 20 25  1  0  0  0  0
  5  6  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05552

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(N)=C2N=C(C3=CC=CC(O)=C3)C(=NC2=N1)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)

> <INCHI_KEY>
UJIAQDJKSXQLIT-UHFFFAOYSA-N

> <FORMULA>
C18H14N6O2

> <MOLECULAR_WEIGHT>
346.35

> <EXACT_MASS>
346.117823715

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20165155749339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.7749849403333333

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.851723913997652

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.24936671764197

> <JCHEM_PKA_STRONGEST_BASIC>
1.8038929657716534

> <JCHEM_POLAR_SURFACE_AREA>
144.06

> <JCHEM_REFRACTIVITY>
98.83800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05552

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TG100-115

> <SYNONYMS>
3-(2,4-Diamino-6-(3-hydroxyphenyl)pteridin-7-yl)phenol; 6,7-Bis(3-hydroxyphenyl)pteridine-2,4-diamine

$$$$