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


ENAMINE-ZINC03445965

 MMsINC code: MMs01447409
Type: Neutral
Formula: C17H14N2O2
SMILES:   OC(=O)c1cn(nc1-c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C17H14N2O2/c20-17(21)15-12-19(11-13-7-3-1-4-8-13)18-16(15)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,20,21)

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)=70.9907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -3.84741  SlogP: 3.563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118596  Sterimol/B1: 2.69988  Sterimol/B2: 3.27916  Sterimol/B3: 5.06668
  Sterimol/B4: 7.44149  Sterimol/L: 13.4007 
 
 Surface and Volume Properties
  Accessible surface: 522.084  Positive charged surface: 299.686  Negative charged surface: 222.398  Volume: 271.125
  Hydrophobic surface: 405.218  Hydrophilic surface: 116.866
 
 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


MMs01447410
ENAMINE-ZINC03445965