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


PUBCHEM-ZINC05421291

 MMsINC code: MMs03264259
Type: Neutral
Formula: C12H11N3
SMILES:   N(=Nc1ccccc1)c1ccccc1N
InChI:   InChI=1/C12H11N3/c13-11-8-4-5-9-12(11)15-14-10-6-2-1-3-7-10/h1-9H,13H2/b15-14+

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)=65.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.241 g/mol  logS: -2.99856  SlogP: 3.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.27137e-06  Sterimol/B1: 2.10014  Sterimol/B2: 2.10048  Sterimol/B3: 4.0181
  Sterimol/B4: 4.51293  Sterimol/L: 14.0054 
 
 Surface and Volume Properties
  Accessible surface: 422.463  Positive charged surface: 231.998  Negative charged surface: 190.465  Volume: 203
  Hydrophobic surface: 370.419  Hydrophilic surface: 52.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.