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ACROSORGANICS-ZINC00404334

MMsINC code: MMs00007699

Type: Neutral
Formula: C5H4ClN
SMILES:   Clc1ncccc1
InChI:   InChI=1/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.7759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.547 g/mol  logS: -1.17229  SlogP: 1.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.72643e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09867  Sterimol/B3: 2.5398
  Sterimol/B4: 4.53973  Sterimol/L: 8.79098 
 
 Surface and Volume Properties
  Accessible surface: 263.863  Positive charged surface: 120.29  Negative charged surface: 143.573  Volume: 105.125
  Hydrophobic surface: 241.492  Hydrophilic surface: 22.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.