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


CHEMBRIDGE-ZINC00096129

 MMsINC code: MMs00587635
Type: Neutral
Formula: C10H4ClN3O2
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C=C(C#N)C#N
InChI:   InChI=1/C10H4ClN3O2/c11-9-2-1-7(3-8(5-12)6-13)4-10(9)14(15)16/h1-4H

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)=68.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.614 g/mol  logS: -4.15311  SlogP: 2.67877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270023  Sterimol/B1: 2.097  Sterimol/B2: 3.14978  Sterimol/B3: 3.54661
  Sterimol/B4: 5.37541  Sterimol/L: 13.2119 
 
 Surface and Volume Properties
  Accessible surface: 394.986  Positive charged surface: 131.08  Negative charged surface: 263.906  Volume: 190.5
  Hydrophobic surface: 184.315  Hydrophilic surface: 210.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.