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


IFLAB-ZINC05154495

 MMsINC code: MMs02076236
Type: Neutral
Formula: C14H14ClF3N4O
SMILES:   Clc1ccc(cc1NC=1NC(=O)C(=NN=1)C(C)(C)C)C(F)(F)F
InChI:   InChI=1/C14H14ClF3N4O/c1-13(2,3)10-11(23)20-12(22-21-10)19-9-6-7(14(16,17)18)4-5-8(9)15/h4-6H,1-3H3,(H2,19,20,22,23)

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)=93.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.74 g/mol  logS: -5.00066  SlogP: 3.9701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598903  Sterimol/B1: 2.83842  Sterimol/B2: 3.00865  Sterimol/B3: 4.03607
  Sterimol/B4: 7.26416  Sterimol/L: 14.1711 
 
 Surface and Volume Properties
  Accessible surface: 536.014  Positive charged surface: 242.247  Negative charged surface: 293.767  Volume: 282
  Hydrophobic surface: 282.802  Hydrophilic surface: 253.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.