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


NCID-ZINC01668126

 MMsINC code: MMs02304230
Type: Tautomer
Formula: C8H10N5+
SMILES:   [nH+]1c(N)c2ncc(nc2cc1N)C
InChI:   InChI=1/C8H9N5/c1-4-3-11-7-5(12-4)2-6(9)13-8(7)10/h2-3H,1H3,(H4,9,10,13)/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)=51.6871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.203 g/mol  logS: 0.22078  SlogP: -0.08328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.009616  Sterimol/B1: 2.37612  Sterimol/B2: 2.37852  Sterimol/B3: 3.34005
  Sterimol/B4: 5.3024  Sterimol/L: 11.4331 
 
 Surface and Volume Properties
  Accessible surface: 369.806  Positive charged surface: 285.985  Negative charged surface: 83.8208  Volume: 165.125
  Hydrophobic surface: 168.55  Hydrophilic surface: 201.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs02304229
NCID-ZINC01668126