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


CHEMBRIDGE-ZINC02891340

 MMsINC code: MMs00736842
Type: Neutral
Formula: C13H7ClFN3O4
SMILES:   Clc1ccc(cc1[N+](=O)[O-])\C=N\c1cc([N+](=O)[O-])ccc1F
InChI:   InChI=1/C13H7ClFN3O4/c14-10-3-1-8(5-13(10)18(21)22)7-16-12-6-9(17(19)20)2-4-11(12)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)=93.0638 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: 0.0233967  Sterimol/B1: 2.3539  Sterimol/B2: 2.99441  Sterimol/B3: 3.25375
  Sterimol/B4: 6.17199  Sterimol/L: 15.6168 
 
 Surface and Volume Properties
  Accessible surface: 503.82  Positive charged surface: 170.988  Negative charged surface: 332.832  Volume: 248.875
  Hydrophobic surface: 331.825  Hydrophilic surface: 171.995
 
 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.