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ASINEX-ZINC00341833

 MMsINC code: MMs00121199
Type: Neutral
Formula: C13H11ClN2O2
SMILES:   Clc1ncccc1NC(=O)COc1ccccc1
InChI:   InChI=1/C13H11ClN2O2/c14-13-11(7-4-8-15-13)16-12(17)9-18-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=85.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.696 g/mol  logS: -3.2191  SlogP: 2.7525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120744  Sterimol/B1: 2.61951  Sterimol/B2: 2.85837  Sterimol/B3: 4.03104
  Sterimol/B4: 4.85355  Sterimol/L: 16.3577 
 
 Surface and Volume Properties
  Accessible surface: 484.804  Positive charged surface: 256.697  Negative charged surface: 228.108  Volume: 237.125
  Hydrophobic surface: 412.098  Hydrophilic surface: 72.706
 
 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.