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


ENAMINE-ZINC06608396

 MMsINC code: MMs01685693
Type: Neutral
Formula: C17H15N3O2
SMILES:   O(CC)c1ccccc1NC(=O)c1nc2c(nc1)cccc2
InChI:   InChI=1/C17H15N3O2/c1-2-22-16-10-6-5-9-14(16)20-17(21)15-11-18-12-7-3-4-8-13(12)19-15/h3-11H,2H2,1H3,(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)=108.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -3.18458  SlogP: 3.2808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196357  Sterimol/B1: 2.19932  Sterimol/B2: 2.40006  Sterimol/B3: 3.12042
  Sterimol/B4: 8.81837  Sterimol/L: 15.8141 
 
 Surface and Volume Properties
  Accessible surface: 551.829  Positive charged surface: 353.116  Negative charged surface: 198.713  Volume: 280.875
  Hydrophobic surface: 443.178  Hydrophilic surface: 108.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.