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


APOLLO-ZINC02566569

 MMsINC code: MMs00054196
Type: Neutral
Formula: C13H6Cl2F2N2O4
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C(F)(F)c1cc([N+](=O)[O-])c(Cl)cc1
InChI:   InChI=1/C13H6Cl2F2N2O4/c14-9-3-1-7(5-11(9)18(20)21)13(16,17)8-2-4-10(15)12(6-8)19(22)23/h1-6H

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)=107.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.103 g/mol  logS: -6.87872  SlogP: 5.2614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139064  Sterimol/B1: 2.82575  Sterimol/B2: 3.5749  Sterimol/B3: 4.24282
  Sterimol/B4: 6.13861  Sterimol/L: 13.6961 
 
 Surface and Volume Properties
  Accessible surface: 492.093  Positive charged surface: 114.179  Negative charged surface: 377.914  Volume: 258.625
  Hydrophobic surface: 295.333  Hydrophilic surface: 196.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.