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


ENAMINE-ZINC06605910

 MMsINC code: MMs01684880
Type: Neutral
Formula: C12H8N2O5
SMILES:   O1c2cc(Oc3ncccc3[N+](=O)[O-])ccc2OC1
InChI:   InChI=1/C12H8N2O5/c15-14(16)9-2-1-5-13-12(9)19-8-3-4-10-11(6-8)18-7-17-10/h1-6H,7H2

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)=73.8851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.205 g/mol  logS: -2.96604  SlogP: 2.5108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888829  Sterimol/B1: 2.63137  Sterimol/B2: 2.92596  Sterimol/B3: 4.3932
  Sterimol/B4: 6.17016  Sterimol/L: 13.6543 
 
 Surface and Volume Properties
  Accessible surface: 446.003  Positive charged surface: 260.239  Negative charged surface: 185.764  Volume: 214.5
  Hydrophobic surface: 304.2  Hydrophilic surface: 141.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.