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


ASINEX-ZINC00357183

 MMsINC code: MMs00123712
Type: Neutral
Formula: C18H10N2O4
SMILES:   O=C1N(C(=O)c2c1cc([N+](=O)[O-])cc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H10N2O4/c21-17-15-8-7-14(20(23)24)10-16(15)18(22)19(17)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H

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)=102.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.288 g/mol  logS: -6.4267  SlogP: 3.5486  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.73346e-07  Sterimol/B1: 2.09772  Sterimol/B2: 2.09911  Sterimol/B3: 4.28066
  Sterimol/B4: 4.4268  Sterimol/L: 17.6821 
 
 Surface and Volume Properties
  Accessible surface: 518.031  Positive charged surface: 212.272  Negative charged surface: 294.688  Volume: 276.25
  Hydrophobic surface: 366.277  Hydrophilic surface: 151.754
 
 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.