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OAKWOOD-ZINC02515943

 MMsINC code: MMs02544146
Type: Tautomer
Formula: C8H10ClN
SMILES:   Clc1cccc(CN)c1C
InChI:   InChI=1/C8H10ClN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,5,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.628 g/mol  logS: -1.94456  SlogP: 2.37352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10582  Sterimol/B1: 2.4358  Sterimol/B2: 2.50851  Sterimol/B3: 2.9613
  Sterimol/B4: 6.08567  Sterimol/L: 9.76857 
 
 Surface and Volume Properties
  Accessible surface: 335.395  Positive charged surface: 191.056  Negative charged surface: 144.339  Volume: 152.875
  Hydrophobic surface: 265.865  Hydrophilic surface: 69.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02544145
OAKWOOD-ZINC02515943