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


PUBCHEM-ZINC01853000

 MMsINC code: MMs02826830
Type: Ionized
Formula: C11H12N3+
SMILES:   [NH3+]CCc1c2cc(ccc2[nH]c1)C#N
InChI:   InChI=1/C11H11N3/c12-4-3-9-7-14-11-2-1-8(6-13)5-10(9)11/h1-2,5,7,14H,3-4,12H2/p+1

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)=26.4195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.238 g/mol  logS: -1.72771  SlogP: 0.823954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513058  Sterimol/B1: 2.54284  Sterimol/B2: 3.04305  Sterimol/B3: 5.01992
  Sterimol/B4: 5.44021  Sterimol/L: 11.747 
 
 Surface and Volume Properties
  Accessible surface: 409.125  Positive charged surface: 274.263  Negative charged surface: 129.864  Volume: 192.75
  Hydrophobic surface: 204.22  Hydrophilic surface: 204.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02826829
PUBCHEM-ZINC01853000