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PUBCHEM-ZINC00008600

 MMsINC code: MMs02626354
Type: Neutral
Formula: C14H10ClF3N2O
SMILES:   Clc1cc2c(NC(=O)NC2(C#CC2CC2)C(F)(F)F)cc1
InChI:   InChI=1/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.694 g/mol  logS: -5.54532  SlogP: 4.37751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209231  Sterimol/B1: 2.91021  Sterimol/B2: 4.24151  Sterimol/B3: 4.94884
  Sterimol/B4: 7.13509  Sterimol/L: 12.7027 
 
 Surface and Volume Properties
  Accessible surface: 495.833  Positive charged surface: 218.481  Negative charged surface: 277.353  Volume: 251.75
  Hydrophobic surface: 282.444  Hydrophilic surface: 213.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.