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NCID-ZINC01556464

MMsINC code: MMs02219901

Type: Neutral
Formula: C6H6ClN
SMILES:   ClNc1ccccc1
InChI:   InChI=1/C6H6ClN/c7-8-6-4-2-1-3-5-6/h1-5,8H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.9558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.574 g/mol  logS: -1.87697  SlogP: 2.2523  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.21048e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09855  Sterimol/B3: 3.58414
  Sterimol/B4: 3.92093  Sterimol/L: 9.76167 
 
 Surface and Volume Properties
  Accessible surface: 290.947  Positive charged surface: 122.469  Negative charged surface: 168.477  Volume: 120.625
  Hydrophobic surface: 266.02  Hydrophilic surface: 24.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.