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


ASINEX-ZINC00305687

 MMsINC code: MMs00114934
Type: Neutral
Formula: C11H13N2+
SMILES:   [nH+]1c2c(n(CC=C)c1C)cccc2
InChI:   InChI=1/C11H12N2/c1-3-8-13-9(2)12-10-6-4-5-7-11(10)13/h3-7H,1,8H2,2H3/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)=20.3349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.239 g/mol  logS: -2.16272  SlogP: 2.21622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930624  Sterimol/B1: 2.46164  Sterimol/B2: 2.90496  Sterimol/B3: 3.13601
  Sterimol/B4: 7.22186  Sterimol/L: 10.4988 
 
 Surface and Volume Properties
  Accessible surface: 386.274  Positive charged surface: 247.408  Negative charged surface: 138.865  Volume: 189.75
  Hydrophobic surface: 287.843  Hydrophilic surface: 98.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00114935
ASINEX-ZINC00305687