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PUBCHEM-ZINC06494473

 MMsINC code: MMs03767291
Type: Neutral
Formula: C6H10N4OS
SMILES:   s1cc(nc1C(N)C)C(=O)NN
InChI:   InChI=1/C6H10N4OS/c1-3(7)6-9-4(2-12-6)5(11)10-8/h2-3H,7-8H2,1H3,(H,10,11)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=53.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.239 g/mol  logS: -0.46343  SlogP: -0.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690088  Sterimol/B1: 2.20693  Sterimol/B2: 2.58046  Sterimol/B3: 4.32093
  Sterimol/B4: 5.19978  Sterimol/L: 11.665 
 
 Surface and Volume Properties
  Accessible surface: 379.07  Positive charged surface: 230.305  Negative charged surface: 148.765  Volume: 163.75
  Hydrophobic surface: 158.789  Hydrophilic surface: 220.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.