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ALFAAESAR-ZINC00559396

 MMsINC code: MMs00021100
Type: Neutral
Formula: C8H6ClN
SMILES:   ClCc1ccc(cc1)C#N
InChI:   InChI=1/C8H6ClN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.596 g/mol  logS: -2.47465  SlogP: 2.56348  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0443471  Sterimol/B1: 2.12042  Sterimol/B2: 2.42924  Sterimol/B3: 3.6515
  Sterimol/B4: 4.83071  Sterimol/L: 11.4859 
 
 Surface and Volume Properties
  Accessible surface: 331.549  Positive charged surface: 149.095  Negative charged surface: 182.454  Volume: 145.5
  Hydrophobic surface: 174.495  Hydrophilic surface: 157.054
 
 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.