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NCID-ZINC01674982

 MMsINC code: MMs02310365
Type: Neutral
Formula: C8H10ClN
SMILES:   ClCCc1ccc(N)cc1
InChI:   InChI=1/C8H10ClN/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.628 g/mol  logS: -1.90607  SlogP: 2.05007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0681466  Sterimol/B1: 2.38316  Sterimol/B2: 2.4242  Sterimol/B3: 3.06129
  Sterimol/B4: 4.82254  Sterimol/L: 12.099 
 
 Surface and Volume Properties
  Accessible surface: 349.526  Positive charged surface: 194.695  Negative charged surface: 154.831  Volume: 151.25
  Hydrophobic surface: 214.169  Hydrophilic surface: 135.357
 
 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.