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PUBCHEM-ZINC02118261

 MMsINC code: MMs02873633
Type: Neutral
Formula: C8H8N4S
SMILES:   S(CC=C)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C8H8N4S/c1-2-3-13-8-11-5-6(4-9)7(10)12-8/h2,5H,1,3H2,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=5.84642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.246 g/mol  logS: -2.79018  SlogP: 1.20858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279851  Sterimol/B1: 2.32634  Sterimol/B2: 3.28499  Sterimol/B3: 3.84895
  Sterimol/B4: 3.93475  Sterimol/L: 14.0813 
 
 Surface and Volume Properties
  Accessible surface: 395.474  Positive charged surface: 233.806  Negative charged surface: 161.667  Volume: 177.375
  Hydrophobic surface: 135.681  Hydrophilic surface: 259.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.