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


ENAMINE-ZINC06586202

 MMsINC code: MMs01678309
Type: Neutral
Formula: C17H12N2O3
SMILES:   o1nc(c2c1cccc2)CC(OCc1ccc(cc1)C#N)=O
InChI:   InChI=1/C17H12N2O3/c18-10-12-5-7-13(8-6-12)11-21-17(20)9-15-14-3-1-2-4-16(14)22-19-15/h1-8H,9,11H2

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)=57.2565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.294 g/mol  logS: -4.59286  SlogP: 3.25175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0307006  Sterimol/B1: 2.56251  Sterimol/B2: 3.13747  Sterimol/B3: 3.18573
  Sterimol/B4: 6.17836  Sterimol/L: 18.5593 
 
 Surface and Volume Properties
  Accessible surface: 548.017  Positive charged surface: 284.055  Negative charged surface: 260.353  Volume: 275.125
  Hydrophobic surface: 404.778  Hydrophilic surface: 143.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.