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CHEMBRIDGE-ZINC00342472

 MMsINC code: MMs00608813
Type: Neutral
Formula: C13H11ClN2O2
SMILES:   Clc1ccc(OCC(=O)Nc2cccnc2)cc1
InChI:   InChI=1/C13H11ClN2O2/c14-10-3-5-12(6-4-10)18-9-13(17)16-11-2-1-7-15-8-11/h1-8H,9H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.696 g/mol  logS: -2.90784  SlogP: 2.7525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126989  Sterimol/B1: 2.1518  Sterimol/B2: 2.71184  Sterimol/B3: 2.96821
  Sterimol/B4: 4.96999  Sterimol/L: 17.5684 
 
 Surface and Volume Properties
  Accessible surface: 488.833  Positive charged surface: 279.371  Negative charged surface: 209.462  Volume: 236
  Hydrophobic surface: 418.454  Hydrophilic surface: 70.379
 
 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.