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


NCID-ZINC01650650

 MMsINC code: MMs02290283
Type: Neutral
Formula: C5H8N4OS
SMILES:   s1cc(nc1NNC(=O)N)C
InChI:   InChI=1/C5H8N4OS/c1-3-2-11-5(7-3)9-8-4(6)10/h2H,1H3,(H,7,9)(H3,6,8,10)

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)=12.1675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.212 g/mol  logS: -1.01623  SlogP: 0.44672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0091327  Sterimol/B1: 2.18552  Sterimol/B2: 2.43169  Sterimol/B3: 2.51191
  Sterimol/B4: 4.85419  Sterimol/L: 12.0331 
 
 Surface and Volume Properties
  Accessible surface: 353.246  Positive charged surface: 196.282  Negative charged surface: 156.964  Volume: 145.75
  Hydrophobic surface: 175.504  Hydrophilic surface: 177.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.