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


PUBCHEM-ZINC00339093

 MMsINC code: MMs02658706
Type: Neutral
Formula: C18H13NO2
SMILES:   O=[N+]([O-])c1cc(ccc1)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C18H13NO2/c20-19(21)18-8-4-7-17(13-18)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13H

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)=103.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.307 g/mol  logS: -7.02787  SlogP: 4.9288  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.33154e-07  Sterimol/B1: 2.09963  Sterimol/B2: 2.10242  Sterimol/B3: 4.44184
  Sterimol/B4: 4.536  Sterimol/L: 17.0701 
 
 Surface and Volume Properties
  Accessible surface: 509.647  Positive charged surface: 190.653  Negative charged surface: 296.852  Volume: 267.875
  Hydrophobic surface: 426.568  Hydrophilic surface: 83.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.