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


ASINEX-ZINC00826817

 MMsINC code: MMs00183401
Type: Neutral
Formula: C20H14N2O4
SMILES:   O=C1N(c2c(cccc2C)C)C(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2
InChI:   InChI=1/C20H14N2O4/c1-11-5-3-6-12(2)18(11)21-19(23)14-8-4-7-13-16(22(25)26)10-9-15(17(13)14)20(21)24/h3-10H,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)=130.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.342 g/mol  logS: -6.74764  SlogP: 4.16544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167428  Sterimol/B1: 2.20888  Sterimol/B2: 4.52005  Sterimol/B3: 5.23157
  Sterimol/B4: 7.21797  Sterimol/L: 15.6167 
 
 Surface and Volume Properties
  Accessible surface: 531.565  Positive charged surface: 239.416  Negative charged surface: 282.202  Volume: 307.375
  Hydrophobic surface: 418.081  Hydrophilic surface: 113.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.