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


PUBCHEM-ZINC05862836

 MMsINC code: MMs03422600
Type: Neutral
Formula: C14H9ClF3N3O3
SMILES:   Clc1cc(cnc1NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChI:   InChI=1/C14H9ClF3N3O3/c15-11-6-9(14(16,17)18)7-19-13(11)20-12(22)5-8-1-3-10(4-2-8)21(23)24/h1-4,6-7H,5H2,(H,19,20,22)

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)=86.4999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.691 g/mol  logS: -5.05053  SlogP: 4.15467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557621  Sterimol/B1: 2.4199  Sterimol/B2: 4.67267  Sterimol/B3: 4.81471
  Sterimol/B4: 4.85645  Sterimol/L: 16.5374 
 
 Surface and Volume Properties
  Accessible surface: 546.279  Positive charged surface: 209.416  Negative charged surface: 336.863  Volume: 271
  Hydrophobic surface: 310.039  Hydrophilic surface: 236.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.