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


NCID-ZINC01686626

 MMsINC code: MMs02319495
Type: Neutral
Formula: C13H9ClN2O4
SMILES:   Clc1ccc([N+](=O)[O-])c(-c2ccc(cc2)C)c1[N+](=O)[O-]
InChI:   InChI=1/C13H9ClN2O4/c1-8-2-4-9(5-3-8)12-11(15(17)18)7-6-10(14)13(12)16(19)20/h2-7H,1H3

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)=95.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.678 g/mol  logS: -6.59993  SlogP: 4.13182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899214  Sterimol/B1: 3.24607  Sterimol/B2: 3.38212  Sterimol/B3: 4.90086
  Sterimol/B4: 5.37579  Sterimol/L: 13.0622 
 
 Surface and Volume Properties
  Accessible surface: 461.839  Positive charged surface: 172.981  Negative charged surface: 287.732  Volume: 238.75
  Hydrophobic surface: 339.035  Hydrophilic surface: 122.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.