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


ASINEX-ZINC00704806

 MMsINC code: MMs00149242
Type: Neutral
Formula: C20H12N2O6
SMILES:   O(c1cc([N+](=O)[O-])ccc1)c1cc2c(cc1)C(=O)N(C2=O)c1cc(O)ccc1
InChI:   InChI=1/C20H12N2O6/c23-14-5-1-3-12(9-14)21-19(24)17-8-7-16(11-18(17)20(21)25)28-15-6-2-4-13(10-15)22(26)27/h1-11,23H

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)=119.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.324 g/mol  logS: -5.96958  SlogP: 3.8933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392251  Sterimol/B1: 2.49247  Sterimol/B2: 3.62808  Sterimol/B3: 3.73789
  Sterimol/B4: 6.18621  Sterimol/L: 19.6823 
 
 Surface and Volume Properties
  Accessible surface: 591.569  Positive charged surface: 277.047  Negative charged surface: 314.522  Volume: 317.75
  Hydrophobic surface: 388.766  Hydrophilic surface: 202.803
 
 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.