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NCID-ZINC01695832

 MMsINC code: MMs02326683
Type: Neutral
Formula: C8H9N5OS
SMILES:   S(CC)C(=O)n1c2c(nc1)ncnc2N
InChI:   InChI=1/C8H9N5OS/c1-2-15-8(14)13-4-12-7-5(13)6(9)10-3-11-7/h3-4H,2H2,1H3,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=4.8765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.26 g/mol  logS: -3.16045  SlogP: 1.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349283  Sterimol/B1: 2.53696  Sterimol/B2: 3.64102  Sterimol/B3: 4.25236
  Sterimol/B4: 4.5913  Sterimol/L: 13.7107 
 
 Surface and Volume Properties
  Accessible surface: 398.631  Positive charged surface: 259.636  Negative charged surface: 138.996  Volume: 190.625
  Hydrophobic surface: 166.516  Hydrophilic surface: 232.115
 
 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.