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KEYORGANICS-ZINC01390449

 MMsINC code: MMs02099337
Type: Neutral
Formula: C17H15ClN2O
SMILES:   Clc1ccc(-n2nc(C)c(c2)-c2ccccc2OC)cc1
InChI:   InChI=1/C17H15ClN2O/c1-12-16(15-5-3-4-6-17(15)21-2)11-20(19-12)14-9-7-13(18)8-10-14/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.773 g/mol  logS: -5.06323  SlogP: 4.50972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107107  Sterimol/B1: 2.49922  Sterimol/B2: 2.54963  Sterimol/B3: 5.76396
  Sterimol/B4: 6.90669  Sterimol/L: 16.2982 
 
 Surface and Volume Properties
  Accessible surface: 536.086  Positive charged surface: 285.835  Negative charged surface: 250.25  Volume: 287.125
  Hydrophobic surface: 509.243  Hydrophilic surface: 26.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.