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


PUBCHEM-ZINC06060502

 MMsINC code: MMs03518104
Type: Neutral
Formula: C16H13NO2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C\C=C/c1ccccc1
InChI:   InChI=1/C16H13NO2/c18-17(19)16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14/h1-13H/b8-4-,9-5+

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)=112.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.285 g/mol  logS: -6.18201  SlogP: 4.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299966  Sterimol/B1: 2.62133  Sterimol/B2: 2.81459  Sterimol/B3: 3.02352
  Sterimol/B4: 7.10367  Sterimol/L: 14.9296 
 
 Surface and Volume Properties
  Accessible surface: 485.428  Positive charged surface: 217.081  Negative charged surface: 268.347  Volume: 249.125
  Hydrophobic surface: 399.21  Hydrophilic surface: 86.218
 
 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.