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


PUBCHEM-ZINC01853413

 MMsINC code: MMs02826997
Type: Neutral
Formula: C16H13NO2
SMILES:   O=[N+]([O-])c1cc2c3c(ccc2cc1)c(cc(c3)C)C
InChI:   InChI=1/C16H13NO2/c1-10-7-11(2)14-6-4-12-3-5-13(17(18)19)9-15(12)16(14)8-10/h3-9H,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)=86.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.285 g/mol  logS: -6.87871  SlogP: 4.51804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113065  Sterimol/B1: 2.15171  Sterimol/B2: 2.51216  Sterimol/B3: 2.51292
  Sterimol/B4: 8.0385  Sterimol/L: 13.3107 
 
 Surface and Volume Properties
  Accessible surface: 459.175  Positive charged surface: 204.05  Negative charged surface: 233.883  Volume: 241.625
  Hydrophobic surface: 377.657  Hydrophilic surface: 81.518
 
 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.