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


PUBCHEM-ZINC00402062

 MMsINC code: MMs02676067
Type: Neutral
Formula: C5H7N3S
SMILES:   S=C1N=CC=C(N)N1C
InChI:   InChI=1/C5H7N3S/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3

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)=17.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.198 g/mol  logS: -1.77983  SlogP: 0.0876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326868  Sterimol/B1: 2.34043  Sterimol/B2: 2.51301  Sterimol/B3: 4.23252
  Sterimol/B4: 5.11599  Sterimol/L: 8.65051 
 
 Surface and Volume Properties
  Accessible surface: 299.868  Positive charged surface: 190.081  Negative charged surface: 109.788  Volume: 126.75
  Hydrophobic surface: 121.964  Hydrophilic surface: 177.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.