3D structure for 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE (DB07218)

6540289
  -OEChem-10051720583D

28 30  0     0  0  0  0  0  0999 V2000
    5.1477    0.9007    0.0021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -2.8070   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    2.6714   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -1.4327   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -0.8963    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    0.1893    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -0.5758    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    0.7919   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -0.8839   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    0.5296   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    1.2162    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    1.4549   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -1.7088    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    1.0773   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -2.2029    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    2.5960   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.1522    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -2.7914    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    2.1551   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -2.0935   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -2.7399   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -2.7291    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    3.1359    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    3.1348   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530    2.6234    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -1.8154    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -3.0188    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07218

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=C(C)C2=C1N(O)C1=C(C=C(Cl)C=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3

> <INCHI_KEY>
AYKGPCNWPACUQV-UHFFFAOYSA-N

> <FORMULA>
C12H10ClN3O2

> <MOLECULAR_WEIGHT>
263.68

> <EXACT_MASS>
263.046154286

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9292778198068023e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
25.895446259175742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-9-hydroxy-1,3-dimethyl-1H,4H,9H-pyrazolo[3,4-b]quinolin-4-one

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.7481999999999998

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.354090721826893

> <JCHEM_PKA_STRONGEST_BASIC>
0.39718758731035714

> <JCHEM_POLAR_SURFACE_AREA>
58.36000000000001

> <JCHEM_REFRACTIVITY>
88.69859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE (DB07218)

Structure for 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE (DB07218)