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


CHEMBRIDGE-ZINC00285184

 MMsINC code: MMs00601309
Type: Neutral
Formula: C14H8N2O5
SMILES:   Oc1ccccc1N1C(=O)c2c(ccc([N+](=O)[O-])c2)C1=O
InChI:   InChI=1/C14H8N2O5/c17-12-4-2-1-3-11(12)15-13(18)9-6-5-8(16(20)21)7-10(9)14(15)19/h1-7,17H

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)=95.0373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.227 g/mol  logS: -4.18687  SlogP: 2.101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894742  Sterimol/B1: 2.409  Sterimol/B2: 3.96532  Sterimol/B3: 4.1562
  Sterimol/B4: 5.31757  Sterimol/L: 15.4908 
 
 Surface and Volume Properties
  Accessible surface: 472.052  Positive charged surface: 201.414  Negative charged surface: 270.638  Volume: 234.75
  Hydrophobic surface: 277.842  Hydrophilic surface: 194.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.