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


NCID-ZINC01708756

 MMsINC code: MMs02336528
Type: Neutral
Formula: C5H8N4
SMILES:   n1c(N)c(N)ccc1N
InChI:   InChI=1/C5H8N4/c6-3-1-2-4(7)9-5(3)8/h1-2H,6H2,(H4,7,8,9)

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)=25.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.147 g/mol  logS: 0.0881  SlogP: -0.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.13429e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09849  Sterimol/B3: 2.52936
  Sterimol/B4: 5.56963  Sterimol/L: 9.31554 
 
 Surface and Volume Properties
  Accessible surface: 291.925  Positive charged surface: 210.267  Negative charged surface: 81.6584  Volume: 118.5
  Hydrophobic surface: 80.4048  Hydrophilic surface: 211.5202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02336529
NCID-ZINC01708756