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


OAKWOOD-ZINC02585910

 MMsINC code: MMs02547250
Type: Ionized
Formula: C5H13N4+
SMILES:   [NH2+]1CCN(CC1)C(N)=N
InChI:   InChI=1/C5H12N4/c6-5(7)9-3-1-8-2-4-9/h8H,1-4H2,(H3,6,7)/p+1

Download   format file 
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)=-2.47635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.187 g/mol  logS: 0.30352  SlogP: -2.24113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197281  Sterimol/B1: 2.52671  Sterimol/B2: 2.62075  Sterimol/B3: 3.95306
  Sterimol/B4: 4.7371  Sterimol/L: 9.03106 
 
 Surface and Volume Properties
  Accessible surface: 310.213  Positive charged surface: 271.482  Negative charged surface: 38.7309  Volume: 134.75
  Hydrophobic surface: 129.986  Hydrophilic surface: 180.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02547248
OAKWOOD-ZINC02585910