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ACROSORGANICS-ZINC00402776

MMsINC code: MMs00007560

Type: Neutral
Formula: C5H4ClN
SMILES:   Clc1ccncc1
InChI:   InChI=1/C5H4ClN/c6-5-1-3-7-4-2-5/h1-4H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=10.9058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.547 g/mol  logS: -0.86103  SlogP: 1.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.74332e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09877  Sterimol/B3: 3.8916
  Sterimol/B4: 4.48999  Sterimol/L: 7.24766 
 
 Surface and Volume Properties
  Accessible surface: 262.086  Positive charged surface: 141.42  Negative charged surface: 120.666  Volume: 101.625
  Hydrophobic surface: 246.078  Hydrophilic surface: 16.008
 
 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.