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


CHEMDIV-ZINC03901053

 MMsINC code: MMs00918317
Type: Neutral
Formula: C20H12N2
SMILES:   n1nc(ccc1C#Cc1ccccc1)C#Cc1ccccc1
InChI:   InChI=1/C20H12N2/c1-3-7-17(8-4-1)11-13-19-15-16-20(22-21-19)14-12-18-9-5-2-6-10-18/h1-10,15-16H

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)=61.2667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.33 g/mol  logS: -5.7648  SlogP: 3.27622  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.49192e-07  Sterimol/B1: 2.09827  Sterimol/B2: 2.10236  Sterimol/B3: 3.61238
  Sterimol/B4: 3.87719  Sterimol/L: 21.4313 
 
 Surface and Volume Properties
  Accessible surface: 595.364  Positive charged surface: 268.495  Negative charged surface: 326.868  Volume: 292.625
  Hydrophobic surface: 538.776  Hydrophilic surface: 56.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.