3D structure for 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (DB07452)

24741806
  -OEChem-10051721023D

24 26  0     0  0  0  0  0  0999 V2000
   -2.1010   -2.5635    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -0.9922    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    1.4408    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    1.2296   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -0.5900   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136    0.0235   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140    1.5040   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -0.6199    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    0.7743    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -0.6290    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    0.7711    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -1.3626    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    1.4880    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -1.3362   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.7153   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -2.4465    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    2.5740    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -1.9402   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    2.4535    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    0.8366   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -0.8777   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421    1.0950   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    2.5161   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07452

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WFECBOHPSURSGU-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=NC2=C(N1)C=C1C(=O)NC(N)=NC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N6O/c10-8-13-5-1-3-4(2-6(5)14-8)12-9(11)15-7(3)16/h1-2H,(H3,10,13,14)(H3,11,12,15,16)

> <INCHI_KEY>
WFECBOHPSURSGU-UHFFFAOYSA-N

> <FORMULA>
C9H8N6O

> <MOLECULAR_WEIGHT>
216.1994

> <EXACT_MASS>
216.075958908

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04663799293540146

> <JCHEM_AVERAGE_POLARIZABILITY>
21.177329597947754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.3613561316666668

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.66777578096887

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.007469511257165

> <JCHEM_PKA_STRONGEST_BASIC>
5.747364166272303

> <JCHEM_POLAR_SURFACE_AREA>
122.18

> <JCHEM_REFRACTIVITY>
59.27289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (DB07452)

Structure for 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (DB07452)