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


PUBCHEM-ZINC05380229

 MMsINC code: MMs03252446
Type: Neutral
Formula: C8H10N2
SMILES:   N(/N)=C\c1ccc(cc1)C
InChI:   InChI=1/C8H10N2/c1-7-2-4-8(5-3-7)6-10-9/h2-6H,9H2,1H3/b10-6+

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)=48.1977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.182 g/mol  logS: -2.0456  SlogP: 1.28762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00989116  Sterimol/B1: 2.10344  Sterimol/B2: 2.51228  Sterimol/B3: 3.39459
  Sterimol/B4: 4.12856  Sterimol/L: 11.8641 
 
 Surface and Volume Properties
  Accessible surface: 343.942  Positive charged surface: 219.391  Negative charged surface: 124.551  Volume: 144.75
  Hydrophobic surface: 237.378  Hydrophilic surface: 106.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.