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PUBCHEM-ZINC04591803

 MMsINC code: MMs03138910
Type: Neutral
Formula: C8H8N4OS
SMILES:   s1c2cc(ccc2nc1N)C(=O)NN
InChI:   InChI=1/C8H8N4OS/c9-8-11-5-2-1-4(7(13)12-10)3-6(5)14-8/h1-3H,10H2,(H2,9,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.245 g/mol  logS: -2.62466  SlogP: 0.482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00211585  Sterimol/B1: 2.18251  Sterimol/B2: 2.18749  Sterimol/B3: 2.96141
  Sterimol/B4: 4.974  Sterimol/L: 13.8166 
 
 Surface and Volume Properties
  Accessible surface: 386.971  Positive charged surface: 218.716  Negative charged surface: 168.255  Volume: 175.75
  Hydrophobic surface: 153.266  Hydrophilic surface: 233.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.