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PUBCHEM-ZINC06567289

 MMsINC code: MMs03801283
Type: Neutral
Formula: C14H10ClF3N2O
SMILES:   Clc1c2c(NC(=O)NC2(C#CC2CC2)C(F)(F)F)ccc1
InChI:   InChI=1/C14H10ClF3N2O/c15-9-2-1-3-10-11(9)13(14(16,17)18,20-12(21)19-10)7-6-8-4-5-8/h1-3,8H,4-5H2,(H2,19,20,21)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9072 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: 0.172103  Sterimol/B1: 2.94659  Sterimol/B2: 2.97828  Sterimol/B3: 4.69914
  Sterimol/B4: 7.36474  Sterimol/L: 12.5514 
 
 Surface and Volume Properties
  Accessible surface: 478.202  Positive charged surface: 228.677  Negative charged surface: 249.524  Volume: 249.875
  Hydrophobic surface: 270.508  Hydrophilic surface: 207.694
 
 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.