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KEYORGANICS-ZINC04089499

MMsINC code: MMs02121935

Type: Neutral
Formula: C13H9ClN2O
SMILES:   Clc1ncc(cc1)COc1ccc(cc1)C#N
InChI:   InChI=1/C13H9ClN2O/c14-13-6-3-11(8-16-13)9-17-12-4-1-10(7-15)2-5-12/h1-6,8H,9H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.2863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.681 g/mol  logS: -3.3415  SlogP: 3.45208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625571  Sterimol/B1: 2.61687  Sterimol/B2: 3.55969  Sterimol/B3: 3.66748
  Sterimol/B4: 4.87262  Sterimol/L: 17.2055 
 
 Surface and Volume Properties
  Accessible surface: 469.628  Positive charged surface: 224.261  Negative charged surface: 245.367  Volume: 225.5
  Hydrophobic surface: 358.505  Hydrophilic surface: 111.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.