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


PUBCHEM-ZINC01013946

 MMsINC code: MMs02756926
Type: Neutral
Formula: C10H8N4
SMILES:   [nH]1nc(N)cc1-c1ccc(cc1)C#N
InChI:   InChI=1/C10H8N4/c11-6-7-1-3-8(4-2-7)9-5-10(12)14-13-9/h1-5H,(H3,12,13,14)

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)=21.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.202 g/mol  logS: -2.59917  SlogP: 1.53058  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.12031e-07  Sterimol/B1: 2.09839  Sterimol/B2: 2.0985  Sterimol/B3: 2.69616
  Sterimol/B4: 4.88427  Sterimol/L: 14.2649 
 
 Surface and Volume Properties
  Accessible surface: 380.408  Positive charged surface: 206.417  Negative charged surface: 173.992  Volume: 176.875
  Hydrophobic surface: 163.275  Hydrophilic surface: 217.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.