logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05962454

 MMsINC code: MMs03462719
Type: Neutral
Formula: C14H12ClF3N2O
SMILES:   Clc1cc2c(NC(=O)NC2(C#CC(C)C)C(F)(F)F)cc1
InChI:   InChI=1/C14H12ClF3N2O/c1-8(2)5-6-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(21)20-13/h3-4,7-8H,1-2H3,(H2,19,20,21)/t13-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=37.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.71 g/mol  logS: -5.64736  SlogP: 4.62351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230935  Sterimol/B1: 3.8971  Sterimol/B2: 4.07724  Sterimol/B3: 4.91861
  Sterimol/B4: 5.99008  Sterimol/L: 12.5256 
 
 Surface and Volume Properties
  Accessible surface: 506.76  Positive charged surface: 235.059  Negative charged surface: 271.701  Volume: 259
  Hydrophobic surface: 289.731  Hydrophilic surface: 217.029
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.