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


PUBCHEM-ZINC05413493

 MMsINC code: MMs03261355
Type: Ionized
Formula: C7H16N5+
SMILES:   [NH2+]=C(NC(=N)N1CCCCC1)N
InChI:   InChI=1/C7H15N5/c8-6(9)11-7(10)12-4-2-1-3-5-12/h1-5H2,(H5,8,9,10,11)/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)=-105.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.24 g/mol  logS: -0.96414  SlogP: -1.92953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914299  Sterimol/B1: 3.05434  Sterimol/B2: 3.30765  Sterimol/B3: 3.59011
  Sterimol/B4: 4.53967  Sterimol/L: 11.3051 
 
 Surface and Volume Properties
  Accessible surface: 377.818  Positive charged surface: 317.704  Negative charged surface: 60.1144  Volume: 174.25
  Hydrophobic surface: 187.799  Hydrophilic surface: 190.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03261354
PUBCHEM-ZINC05413493