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


NCID-ZINC01603012

 MMsINC code: MMs02255764
Type: Neutral
Formula: C18H13NO2
SMILES:   O=[N+]([O-])c1cc(c(cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H13NO2/c20-19(21)16-11-12-17(14-7-3-1-4-8-14)18(13-16)15-9-5-2-6-10-15/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)=96.0332 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: 0.106457  Sterimol/B1: 2.91508  Sterimol/B2: 2.9855  Sterimol/B3: 3.76055
  Sterimol/B4: 8.01714  Sterimol/L: 13.3928 
 
 Surface and Volume Properties
  Accessible surface: 484.665  Positive charged surface: 229.08  Negative charged surface: 248.527  Volume: 267.125
  Hydrophobic surface: 402.714  Hydrophilic surface: 81.951
 
 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.