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


ACROSORGANICS-ZINC00403395

 MMsINC code: MMs00007618
Type: Neutral
Formula: C9H6N2
SMILES:   N#Cc1cc(ccc1C#N)C
InChI:   InChI=1/C9H6N2/c1-7-2-3-8(5-10)9(4-7)6-11/h2-4H,1H3

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)=26.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.161 g/mol  logS: -2.56066  SlogP: 1.73839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196085  Sterimol/B1: 2.10348  Sterimol/B2: 2.51225  Sterimol/B3: 4.37684
  Sterimol/B4: 4.39835  Sterimol/L: 10.679 
 
 Surface and Volume Properties
  Accessible surface: 338.609  Positive charged surface: 165.253  Negative charged surface: 173.355  Volume: 148
  Hydrophobic surface: 193.75  Hydrophilic surface: 144.859
 
 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.