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KEYORGANICS-ZINC01397785

 MMsINC code: MMs02104367
Type: Neutral
Formula: C14H9ClN2O
SMILES:   Clc1ccc(cc1)C(=O)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C14H9ClN2O/c15-11-6-4-10(5-7-11)14(18)12-9-16-13-3-1-2-8-17(12)13/h1-9H

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Potential Energy
Epot(MMFF94)=68.6531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.692 g/mol  logS: -3.57574  SlogP: 3.265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155094  Sterimol/B1: 2.5531  Sterimol/B2: 2.56912  Sterimol/B3: 3.72464
  Sterimol/B4: 3.92964  Sterimol/L: 15.4809 
 
 Surface and Volume Properties
  Accessible surface: 447.694  Positive charged surface: 200.873  Negative charged surface: 246.821  Volume: 229.75
  Hydrophobic surface: 393.513  Hydrophilic surface: 54.181
 
 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.