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


PUBCHEM-ZINC01437932

 MMsINC code: MMs02805665
Type: Ionized
Formula: C9H14N4+2
SMILES:   [NH2+]=C(N)c1cccc(C(=[NH2+])N)c1C
InChI:   InChI=1/C9H12N4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H3,10,11)(H3,12,13)/p+2

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)=22.2112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.239 g/mol  logS: -2.71578  SlogP: -3.07618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144329  Sterimol/B1: 2.06918  Sterimol/B2: 2.64072  Sterimol/B3: 3.37833
  Sterimol/B4: 6.78076  Sterimol/L: 11.1029 
 
 Surface and Volume Properties
  Accessible surface: 388.207  Positive charged surface: 295.791  Negative charged surface: 92.4162  Volume: 182.625
  Hydrophobic surface: 158.224  Hydrophilic surface: 229.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs02805664
PUBCHEM-ZINC01437932