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


NCID-ZINC01565750

 MMsINC code: MMs02227233
Type: Tautomer
Formula: C10H11N2+
SMILES:   [nH+]1cc2c(cccc2)c(C)c1N
InChI:   InChI=1/C10H10N2/c1-7-9-5-3-2-4-8(9)6-12-10(7)11/h2-6H,1H3,(H2,11,12)/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)=39.5596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.212 g/mol  logS: -2.17284  SlogP: 1.54452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130882  Sterimol/B1: 2.10978  Sterimol/B2: 2.20246  Sterimol/B3: 2.48552
  Sterimol/B4: 6.52227  Sterimol/L: 10.9301 
 
 Surface and Volume Properties
  Accessible surface: 350.978  Positive charged surface: 236.142  Negative charged surface: 103.764  Volume: 167
  Hydrophobic surface: 243.455  Hydrophilic surface: 107.523
 
 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:


MMs02227232
NCID-ZINC01565750