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KEYORGANICS-ZINC01405096

 MMsINC code: MMs02108890
Type: Neutral
Formula: C17H12ClF3N4O2
SMILES:   Clc1cc(cnc1Oc1ccc(N\C(=C(/C(=O)N)\C#N)\C)cc1)C(F)(F)F
InChI:   InChI=1/C17H12ClF3N4O2/c1-9(13(7-22)15(23)26)25-11-2-4-12(5-3-11)27-16-14(18)6-10(8-24-16)17(19,20)21/h2-6,8,25H,1H3,(H2,23,26)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.756 g/mol  logS: -5.05226  SlogP: 4.55238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0733162  Sterimol/B1: 2.95204  Sterimol/B2: 3.469  Sterimol/B3: 4.83099
  Sterimol/B4: 6.29295  Sterimol/L: 16.7204 
 
 Surface and Volume Properties
  Accessible surface: 610.186  Positive charged surface: 271.72  Negative charged surface: 338.466  Volume: 319.125
  Hydrophobic surface: 328.766  Hydrophilic surface: 281.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.