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PUBCHEM-ZINC01580837

 MMsINC code: MMs02815205
Type: Neutral
Formula: C8H8N4OS
SMILES:   S(CC)C1=NC(=O)c2nccnc2N1
InChI:   InChI=1/C8H8N4OS/c1-2-14-8-11-6-5(7(13)12-8)9-3-4-10-6/h3-4H,2H2,1H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=32.3621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.245 g/mol  logS: -1.5144  SlogP: 1.1514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130163  Sterimol/B1: 2.37511  Sterimol/B2: 2.3753  Sterimol/B3: 3.31528
  Sterimol/B4: 4.6797  Sterimol/L: 13.4525 
 
 Surface and Volume Properties
  Accessible surface: 391.356  Positive charged surface: 264.475  Negative charged surface: 126.881  Volume: 181.75
  Hydrophobic surface: 194.863  Hydrophilic surface: 196.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.