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PUBCHEM-ZINC06161155

 MMsINC code: MMs03572417
Type: Neutral
Formula: C6H6N6S
SMILES:   S=C(Nc1ncnc2[nH]ncc12)N
InChI:   InChI=1/C6H6N6S/c7-6(13)11-4-3-1-10-12-5(3)9-2-8-4/h1-2H,(H4,7,8,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=45.4622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.222 g/mol  logS: -2.83059  SlogP: 0.0084  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.28867e-07  Sterimol/B1: 2.33105  Sterimol/B2: 2.33229  Sterimol/B3: 2.33371
  Sterimol/B4: 6.60543  Sterimol/L: 11.3814 
 
 Surface and Volume Properties
  Accessible surface: 350.206  Positive charged surface: 232.932  Negative charged surface: 111.438  Volume: 159
  Hydrophobic surface: 84.7649  Hydrophilic surface: 265.4411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.