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


PUBCHEM-ZINC06525008

 MMsINC code: MMs03783037
Type: Neutral
Formula: C14H9Cl2F3N2O
SMILES:   Clc1c2c(NC(=O)NC2(C#CC2CC2)C(F)(F)F)ccc1Cl
InChI:   InChI=1/C14H9Cl2F3N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H2,20,21,22)/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)=68.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.139 g/mol  logS: -6.27961  SlogP: 5.03091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172751  Sterimol/B1: 2.58665  Sterimol/B2: 5.08477  Sterimol/B3: 5.54137
  Sterimol/B4: 6.02051  Sterimol/L: 12.5588 
 
 Surface and Volume Properties
  Accessible surface: 498.515  Positive charged surface: 213.378  Negative charged surface: 285.137  Volume: 266.5
  Hydrophobic surface: 293.546  Hydrophilic surface: 204.969
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.