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ACROSORGANICS-ZINC00403383

MMsINC code: MMs00007614

Type: Neutral
Formula: C6H6ClN
SMILES:   Clc1ncccc1C
InChI:   InChI=1/C6H6ClN/c1-5-3-2-4-8-6(5)7/h2-4H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.574 g/mol  logS: -1.33276  SlogP: 2.04342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329829  Sterimol/B1: 2.10115  Sterimol/B2: 2.51207  Sterimol/B3: 3.25852
  Sterimol/B4: 4.95016  Sterimol/L: 8.67997 
 
 Surface and Volume Properties
  Accessible surface: 288.568  Positive charged surface: 148.137  Negative charged surface: 140.432  Volume: 119.75
  Hydrophobic surface: 265.154  Hydrophilic surface: 23.414
 
 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.