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MAYBRIDGE-ZINC00109065

 MMsINC code: MMs02133073
Type: Neutral
Formula: C5H6N4S
SMILES:   S=C(N)c1cncnc1N
InChI:   InChI=1/C5H6N4S/c6-4-3(5(7)10)1-8-2-9-4/h1-2H,(H2,7,10)(H2,6,8,9)

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Potential Energy
Epot(MMFF94)=23.8875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.197 g/mol  logS: -1.62539  SlogP: -0.307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132956  Sterimol/B1: 2.45738  Sterimol/B2: 3.02901  Sterimol/B3: 4.15211
  Sterimol/B4: 5.73559  Sterimol/L: 9.75938 
 
 Surface and Volume Properties
  Accessible surface: 315.816  Positive charged surface: 200.108  Negative charged surface: 115.708  Volume: 133.625
  Hydrophobic surface: 62.1908  Hydrophilic surface: 253.6252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.