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CHEMDIV-ZINC06785652

 MMsINC code: MMs01023410
Type: Neutral
Formula: C16H12ClN3O2
SMILES:   Clc1cccc(NC(=O)c2noc(c2)-c2cccnc2)c1C
InChI:   InChI=1/C16H12ClN3O2/c1-10-12(17)5-2-6-13(10)19-16(21)14-8-15(22-20-14)11-4-3-7-18-9-11/h2-9H,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=92.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.744 g/mol  logS: -4.18594  SlogP: 3.95072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113736  Sterimol/B1: 2.03694  Sterimol/B2: 2.4751  Sterimol/B3: 2.92311
  Sterimol/B4: 6.64753  Sterimol/L: 18.1646 
 
 Surface and Volume Properties
  Accessible surface: 534.88  Positive charged surface: 284.163  Negative charged surface: 250.718  Volume: 279.125
  Hydrophobic surface: 452.901  Hydrophilic surface: 81.979
 
 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.