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


TYGER-ZINC01437800

 MMsINC code: MMs03950108
Type: Ionized
Formula: C9H13N2+
SMILES:   [NH2+]=C(N)c1c(cccc1C)C
InChI:   InChI=1/C9H12N2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H3,10,11)/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)=18.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.217 g/mol  logS: -2.76121  SlogP: -0.23216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199332  Sterimol/B1: 2.32591  Sterimol/B2: 3.31936  Sterimol/B3: 3.33277
  Sterimol/B4: 7.4164  Sterimol/L: 9.79722 
 
 Surface and Volume Properties
  Accessible surface: 357.408  Positive charged surface: 245.391  Negative charged surface: 112.017  Volume: 164.625
  Hydrophobic surface: 250.099  Hydrophilic surface: 107.309
 
 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:  
   
Parent related molecule:


MMs03950107
TYGER-ZINC01437800