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


PUBCHEM-ZINC05113420

 MMsINC code: MMs03201677
Type: Ionized
Formula: C3H9N4+
SMILES:   [NH3+]CCCN=[N+]=[N-]
InChI:   InChI=1/C3H8N4/c4-2-1-3-6-7-5/h1-4H2/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)=-0.833474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.133 g/mol  logS: 0.3746  SlogP: -0.0713  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0771248  Sterimol/B1: 2.20485  Sterimol/B2: 2.37932  Sterimol/B3: 2.37965
  Sterimol/B4: 3.11276  Sterimol/L: 11.126 
 
 Surface and Volume Properties
  Accessible surface: 295.138  Positive charged surface: 206.752  Negative charged surface: 88.3866  Volume: 102.375
  Hydrophobic surface: 114.967  Hydrophilic surface: 180.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03201676
PUBCHEM-ZINC05113420