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


KEYORGANICS-ZINC04072895

 MMsINC code: MMs02120951
Type: Neutral
Formula: C16H12ClF3N4O2
SMILES:   Clc1cc(cnc1N1N=C(N(c2cc(OC)ccc2)C1=O)C)C(F)(F)F
InChI:   InChI=1/C16H12ClF3N4O2/c1-9-22-24(14-13(17)6-10(8-21-14)16(18,19)20)15(25)23(9)11-4-3-5-12(7-11)26-2/h3-8H,1-2H3

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)=123.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.745 g/mol  logS: -4.68461  SlogP: 4.8539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450732  Sterimol/B1: 2.28475  Sterimol/B2: 2.41934  Sterimol/B3: 4.46438
  Sterimol/B4: 7.46863  Sterimol/L: 17.1776 
 
 Surface and Volume Properties
  Accessible surface: 581.619  Positive charged surface: 296.724  Negative charged surface: 284.895  Volume: 305.625
  Hydrophobic surface: 405.216  Hydrophilic surface: 176.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.