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


ASINEX-ZINC00190241

MMsINC code: MMs00088536

Type: Ionized
Formula: C18H11N2O5-
SMILES:   O=C(Nc1cc2c(cc1)cccc2)c1c(cccc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C18H12N2O5/c21-17(16-14(18(22)23)6-3-7-15(16)20(24)25)19-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,(H,19,21)(H,22,23)/p-1

Download   format file 
Drug Similarity  |  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)=58.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.295 g/mol  logS: -6.25283  SlogP: 2.3638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176699  Sterimol/B1: 3.13704  Sterimol/B2: 3.35766  Sterimol/B3: 5.07114
  Sterimol/B4: 5.1263  Sterimol/L: 16.6874 
 
 Surface and Volume Properties
  Accessible surface: 538.557  Positive charged surface: 216.051  Negative charged surface: 311.119  Volume: 290.625
  Hydrophobic surface: 375.245  Hydrophilic surface: 163.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00088535
ASINEX-ZINC00190241