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


PUBCHEM-ZINC00061271

 MMsINC code: MMs02631018
Type: Neutral
Formula: C17H13NO2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1cc(O)ccc1
InChI:   InChI=1/C17H13NO2/c19-14-6-3-5-13(10-14)18-11-16-15-7-2-1-4-12(15)8-9-17(16)20/h1-11,19-20H/b18-11+

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)=79.2102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.296 g/mol  logS: -4.4636  SlogP: 4.0016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404742  Sterimol/B1: 3.07299  Sterimol/B2: 3.13498  Sterimol/B3: 3.43126
  Sterimol/B4: 6.88854  Sterimol/L: 14.7771 
 
 Surface and Volume Properties
  Accessible surface: 499.918  Positive charged surface: 279.219  Negative charged surface: 209.628  Volume: 256.875
  Hydrophobic surface: 400.179  Hydrophilic surface: 99.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.