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


CHEMDIV-ZINC05949229

 MMsINC code: MMs00997730
Type: Neutral
Formula: C8H6N4
SMILES:   n1n(nc2c1cccc2)CC#N
InChI:   InChI=1/C8H6N4/c9-5-6-12-10-7-3-1-2-4-8(7)11-12/h1-4H,6H2

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)=40.0112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.164 g/mol  logS: -1.42804  SlogP: 1.22128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579393  Sterimol/B1: 2.60368  Sterimol/B2: 3.27887  Sterimol/B3: 3.73631
  Sterimol/B4: 4.67466  Sterimol/L: 11.2911 
 
 Surface and Volume Properties
  Accessible surface: 349.344  Positive charged surface: 190.351  Negative charged surface: 158.993  Volume: 148.75
  Hydrophobic surface: 202.712  Hydrophilic surface: 146.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.