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


ENAMINE-ZINC06114914

MMsINC code: MMs01658426

Type: Neutral
Formula: C17H12N2O2
SMILES:   O(C(=O)c1c2c([nH]c1)cccc2)Cc1ccc(cc1)C#N
InChI:   InChI=1/C17H12N2O2/c18-9-12-5-7-13(8-6-12)11-21-17(20)15-10-19-16-4-2-1-3-14(15)16/h1-8,10,19H,11H2

Download   format file 
Drug Similarity  |  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)=52.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.295 g/mol  logS: -4.17534  SlogP: 3.66298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434163  Sterimol/B1: 2.52466  Sterimol/B2: 3.62954  Sterimol/B3: 3.62969
  Sterimol/B4: 5.58212  Sterimol/L: 18.2913 
 
 Surface and Volume Properties
  Accessible surface: 530.896  Positive charged surface: 275.758  Negative charged surface: 249.294  Volume: 266.125
  Hydrophobic surface: 365.252  Hydrophilic surface: 165.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.