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ENAMINE-ZINC03383052

 MMsINC code: MMs01408305
Type: Neutral
Formula: C18H14ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc(O)c-2n1N(CC)C(=O)c1c-2cccc1
InChI:   InChI=1/C18H14ClN3O2/c1-2-21-18(24)14-6-4-3-5-13(14)15-17(23)20-16(22(15)21)11-7-9-12(19)10-8-11/h3-10,23H,2H2,1H3

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Potential Energy
Epot(MMFF94)=99.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.782 g/mol  logS: -6.27566  SlogP: 3.6878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498645  Sterimol/B1: 2.21718  Sterimol/B2: 2.60452  Sterimol/B3: 3.49871
  Sterimol/B4: 8.12352  Sterimol/L: 16.1985 
 
 Surface and Volume Properties
  Accessible surface: 525.33  Positive charged surface: 264.209  Negative charged surface: 261.121  Volume: 299.125
  Hydrophobic surface: 400.651  Hydrophilic surface: 124.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.