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


IBS-ZINC04785439

 MMsINC code: MMs01892970
Type: Neutral
Formula: C17H14N4O
SMILES:   O1CCN(CC1)c1ncc2c(nc3c(c2)cccc3)c1C#N
InChI:   InChI=1/C17H14N4O/c18-10-14-16-13(9-12-3-1-2-4-15(12)20-16)11-19-17(14)21-5-7-22-8-6-21/h1-4,9,11H,5-8H2

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)=125.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.326 g/mol  logS: -3.44304  SlogP: 2.49128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534494  Sterimol/B1: 3.5775  Sterimol/B2: 3.57828  Sterimol/B3: 4.36808
  Sterimol/B4: 5.39336  Sterimol/L: 15.7036 
 
 Surface and Volume Properties
  Accessible surface: 516.364  Positive charged surface: 352.072  Negative charged surface: 153.6  Volume: 277.375
  Hydrophobic surface: 404.001  Hydrophilic surface: 112.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.