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


PUBCHEM-ZINC05491228

 MMsINC code: MMs03285600
Type: Neutral
Formula: C14H10N2
SMILES:   n1nc2c(cccc2)c(c1)-c1ccccc1
InChI:   InChI=1/C14H10N2/c1-2-6-11(7-3-1)13-10-15-16-14-9-5-4-8-12(13)14/h1-10H

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)=71.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.248 g/mol  logS: -4.39262  SlogP: 3.2968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604972  Sterimol/B1: 2.81765  Sterimol/B2: 2.98961  Sterimol/B3: 3.5827
  Sterimol/B4: 5.52679  Sterimol/L: 12.3716 
 
 Surface and Volume Properties
  Accessible surface: 405.636  Positive charged surface: 208.73  Negative charged surface: 188.315  Volume: 206
  Hydrophobic surface: 354.554  Hydrophilic surface: 51.082
 
 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.