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


CHEMBRIDGE-ZINC00148717

 MMsINC code: MMs00591967
Type: Neutral
Formula: C14H13N3
SMILES:   n1nn(c2c1cccc2)CCc1ccccc1
InChI:   InChI=1/C14H13N3/c1-2-6-12(7-3-1)10-11-17-14-9-5-4-8-13(14)15-16-17/h1-9H,10-11H2

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)=45.6982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.279 g/mol  logS: -2.88004  SlogP: 2.94037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238028  Sterimol/B1: 2.62589  Sterimol/B2: 2.83615  Sterimol/B3: 3.6121
  Sterimol/B4: 4.96674  Sterimol/L: 14.703 
 
 Surface and Volume Properties
  Accessible surface: 450.961  Positive charged surface: 231.693  Negative charged surface: 219.269  Volume: 225.75
  Hydrophobic surface: 390.595  Hydrophilic surface: 60.366
 
 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.