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


ENAMINE-ZINC03164938

 MMsINC code: MMs01292241
Type: Neutral
Formula: C8H10N3+
SMILES:   [nH+]1c2c(n(C)c1C)ccnc2
InChI:   InChI=1/C8H9N3/c1-6-10-7-5-9-4-3-8(7)11(6)2/h3-5H,1-2H3/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)=22.7882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.189 g/mol  logS: -0.40835  SlogP: 1.05502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031867  Sterimol/B1: 2.44485  Sterimol/B2: 2.49315  Sterimol/B3: 3.41002
  Sterimol/B4: 4.89173  Sterimol/L: 10.2344 
 
 Surface and Volume Properties
  Accessible surface: 338.127  Positive charged surface: 276.06  Negative charged surface: 62.0662  Volume: 153.875
  Hydrophobic surface: 221.827  Hydrophilic surface: 116.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01292242
ENAMINE-ZINC03164938