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NCID-ZINC05328624

 MMsINC code: MMs02451640
Type: Neutral
Formula: C6H4ClNO
SMILES:   Clc1ccc(N=O)cc1
InChI:   InChI=1/C6H4ClNO/c7-5-1-3-6(8-9)4-2-5/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.557 g/mol  logS: -2.57611  SlogP: 2.7379  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.37457e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09831  Sterimol/B3: 2.51858
  Sterimol/B4: 5.17789  Sterimol/L: 10.3109 
 
 Surface and Volume Properties
  Accessible surface: 292.422  Positive charged surface: 90.8551  Negative charged surface: 201.567  Volume: 120.125
  Hydrophobic surface: 282.96  Hydrophilic surface: 9.462
 
 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.