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


KEYORGANICS-ZINC01401492

 MMsINC code: MMs02106787
Type: Neutral
Formula: C17H12ClF3N4O
SMILES:   Clc1ccc(NC(=O)c2nc(n(n2)-c2cc(ccc2)C(F)(F)F)C)cc1
InChI:   InChI=1/C17H12ClF3N4O/c1-10-22-15(16(26)23-13-7-5-12(18)6-8-13)24-25(10)14-4-2-3-11(9-14)17(19,20)21/h2-9H,1H3,(H,23,26)

Download   format file 
Drug Similarity  |  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)=117.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.757 g/mol  logS: -5.28619  SlogP: 4.81172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387595  Sterimol/B1: 2.19545  Sterimol/B2: 3.37913  Sterimol/B3: 3.57442
  Sterimol/B4: 8.17691  Sterimol/L: 18.624 
 
 Surface and Volume Properties
  Accessible surface: 599.537  Positive charged surface: 240.529  Negative charged surface: 359.008  Volume: 309
  Hydrophobic surface: 411.189  Hydrophilic surface: 188.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.