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


PUBCHEM-ZINC05116860

 MMsINC code: MMs03204522
Type: Ionized
Formula: C6H13N5+2
SMILES:   [nH+]1c[nH]cc1CCNC(=[NH2+])N
InChI:   InChI=1/C6H11N5/c7-6(8)10-2-1-5-3-9-4-11-5/h3-4H,1-2H2,(H,9,11)(H4,7,8,10)/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)=-44.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.205 g/mol  logS: -0.44881  SlogP: -2.96533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401017  Sterimol/B1: 2.55853  Sterimol/B2: 2.6754  Sterimol/B3: 3.11081
  Sterimol/B4: 4.43003  Sterimol/L: 12.2888 
 
 Surface and Volume Properties
  Accessible surface: 371.099  Positive charged surface: 347.022  Negative charged surface: 24.0773  Volume: 156.25
  Hydrophobic surface: 113.838  Hydrophilic surface: 257.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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:


MMs03204521
PUBCHEM-ZINC05116860