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


PUBCHEM-ZINC05568359

 MMsINC code: MMs03309243
Type: Neutral
Formula: C9H8ClN3O5
SMILES:   ClCCC(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C9H8ClN3O5/c10-4-3-9(14)11-7-2-1-6(12(15)16)5-8(7)13(17)18/h1-2,5H,3-4H2,(H,11,14)

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)=71.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.632 g/mol  logS: -3.81463  SlogP: 2.0704  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0268143  Sterimol/B1: 2.43156  Sterimol/B2: 2.5262  Sterimol/B3: 3.17962
  Sterimol/B4: 6.73674  Sterimol/L: 15.1499 
 
 Surface and Volume Properties
  Accessible surface: 446.328  Positive charged surface: 164.586  Negative charged surface: 281.742  Volume: 207.75
  Hydrophobic surface: 184.775  Hydrophilic surface: 261.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.