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


PUBCHEM-ZINC00292906

MMsINC code: MMs02651068

Type: Neutral
Formula: C11H13N3
SMILES:   n12CCCN(c1nc1c2cccc1)C
InChI:   InChI=1/C11H13N3/c1-13-7-4-8-14-10-6-3-2-5-9(10)12-11(13)14/h2-3,5-6H,4,7-8H2,1H3

Download   format file 
Drug Similarity  |  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)=56.2037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -2.57835  SlogP: 2.1426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456292  Sterimol/B1: 2.3041  Sterimol/B2: 2.55679  Sterimol/B3: 3.21604
  Sterimol/B4: 6.21277  Sterimol/L: 11.628 
 
 Surface and Volume Properties
  Accessible surface: 389.453  Positive charged surface: 286.24  Negative charged surface: 103.213  Volume: 190.125
  Hydrophobic surface: 351.831  Hydrophilic surface: 37.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.