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


CHEMBRIDGE-ZINC01644572

 MMsINC code: MMs00694836
Type: Neutral
Formula: C11H10ClF6N3O2
SMILES:   Clc1ccc(nc1)NC(NC(OCC)=O)(C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C11H10ClF6N3O2/c1-2-23-8(22)21-9(10(13,14)15,11(16,17)18)20-7-4-3-6(12)5-19-7/h3-5H,2H2,1H3,(H,19,20)(H,21,22)

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)=91.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.661 g/mol  logS: -3.76729  SlogP: 4.5537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215293  Sterimol/B1: 3.18036  Sterimol/B2: 3.63248  Sterimol/B3: 5.55284
  Sterimol/B4: 7.03465  Sterimol/L: 11.9072 
 
 Surface and Volume Properties
  Accessible surface: 501.028  Positive charged surface: 215.116  Negative charged surface: 285.912  Volume: 253.875
  Hydrophobic surface: 260.146  Hydrophilic surface: 240.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.