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


CHEMBRIDGE-ZINC04974121

 MMsINC code: MMs00816273
Type: Neutral
Formula: C12H5Cl2N5O5
SMILES:   Clc1cc(Cl)c([N+](=O)[O-])cc1Nc1ccc2nonc2c1[N+](=O)[O-]
InChI:   InChI=1/C12H5Cl2N5O5/c13-5-3-6(14)10(18(20)21)4-9(5)15-8-2-1-7-11(17-24-16-7)12(8)19(22)23/h1-4,15H

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)=156.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.108 g/mol  logS: -6.50889  SlogP: 4.0896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681689  Sterimol/B1: 2.33716  Sterimol/B2: 2.75262  Sterimol/B3: 4.67128
  Sterimol/B4: 7.17686  Sterimol/L: 14.4748 
 
 Surface and Volume Properties
  Accessible surface: 499.984  Positive charged surface: 132.959  Negative charged surface: 367.026  Volume: 259.25
  Hydrophobic surface: 250.112  Hydrophilic surface: 249.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.