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


ASINEX-ZINC02059576

 MMsINC code: MMs00261880
Type: Neutral
Formula: C13H7ClFN3O4
SMILES:   Clc1ccc([N+](=O)[O-])cc1\C=N\c1cc([N+](=O)[O-])ccc1F
InChI:   InChI=1/C13H7ClFN3O4/c14-11-3-1-9(17(19)20)5-8(11)7-16-13-6-10(18(21)22)2-4-12(13)15/h1-7H/b16-7+

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)=101.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.667 g/mol  logS: -5.91935  SlogP: 4.0461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243516  Sterimol/B1: 2.4805  Sterimol/B2: 3.17203  Sterimol/B3: 4.49568
  Sterimol/B4: 5.00675  Sterimol/L: 15.3716 
 
 Surface and Volume Properties
  Accessible surface: 497.366  Positive charged surface: 171.536  Negative charged surface: 325.83  Volume: 247.625
  Hydrophobic surface: 318.222  Hydrophilic surface: 179.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.