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


CHEMBRIDGE-ZINC02923771

 MMsINC code: MMs00741635
Type: Neutral
Formula: C15H12N2O5
SMILES:   O=C(c1cc([N+](=O)[O-])c(cc1)C)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C15H12N2O5/c1-9-3-5-11(7-13(9)16(19)20)15(18)12-6-4-10(2)14(8-12)17(21)22/h3-8H,1-2H3

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)=124.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.27 g/mol  logS: -5.35909  SlogP: 3.35084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402873  Sterimol/B1: 3.29042  Sterimol/B2: 3.3224  Sterimol/B3: 3.83515
  Sterimol/B4: 5.8463  Sterimol/L: 14.1968 
 
 Surface and Volume Properties
  Accessible surface: 482.374  Positive charged surface: 210.779  Negative charged surface: 271.595  Volume: 260.25
  Hydrophobic surface: 324.568  Hydrophilic surface: 157.806
 
 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.