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


ACROSORGANICS-ZINC02584246

 MMsINC code: MMs00014837
Type: Neutral
Formula: C16H8N2
SMILES:   N#Cc1c2c(cccc2)c(c2c1cccc2)C#N
InChI:   InChI=1/C16H8N2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H

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)=69.6645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.254 g/mol  logS: -5.8425  SlogP: 3.73637  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.3709e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09926  Sterimol/B3: 5.2317
  Sterimol/B4: 6.62913  Sterimol/L: 12.0766 
 
 Surface and Volume Properties
  Accessible surface: 427.057  Positive charged surface: 175.804  Negative charged surface: 229.11  Volume: 224.875
  Hydrophobic surface: 302.14  Hydrophilic surface: 124.917
 
 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.