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KEYORGANICS-ZINC01400921

 MMsINC code: MMs02106426
Type: Neutral
Formula: C15H11ClN2O
SMILES:   Clc1ccc(cc1)C(=O)c1n2C=C(C=Cc2nc1)C
InChI:   InChI=1/C15H11ClN2O/c1-10-2-7-14-17-8-13(18(14)9-10)15(19)11-3-5-12(16)6-4-11/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=72.7314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.719 g/mol  logS: -3.59269  SlogP: 3.6551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184612  Sterimol/B1: 2.32591  Sterimol/B2: 2.45604  Sterimol/B3: 2.82078
  Sterimol/B4: 5.95089  Sterimol/L: 15.9046 
 
 Surface and Volume Properties
  Accessible surface: 475.537  Positive charged surface: 225.673  Negative charged surface: 249.864  Volume: 246.875
  Hydrophobic surface: 419.707  Hydrophilic surface: 55.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.