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PUBCHEM-ZINC00574143

 MMsINC code: MMs02707699
Type: Neutral
Formula: C8H9N5OS
SMILES:   S(CC(=O)C)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C8H9N5OS/c1-4(14)2-15-8-12-5-6(9)10-3-11-7(5)13-8/h3H,2H2,1H3,(H3,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=24.1829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.26 g/mol  logS: -3.46593  SlogP: 0.6162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0117105  Sterimol/B1: 2.37487  Sterimol/B2: 2.3754  Sterimol/B3: 3.815
  Sterimol/B4: 5.00144  Sterimol/L: 14.4027 
 
 Surface and Volume Properties
  Accessible surface: 418.335  Positive charged surface: 285.223  Negative charged surface: 133.111  Volume: 189.75
  Hydrophobic surface: 156.115  Hydrophilic surface: 262.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.