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PUBCHEM-ZINC00339588

 MMsINC code: MMs02658894
Type: Neutral
Formula: C9H10N4OS
SMILES:   S=C1NC(=O)c2nc(C)c(nc2N1C)C
InChI:   InChI=1/C9H10N4OS/c1-4-5(2)11-7-6(10-4)8(14)12-9(15)13(7)3/h1-3H3,(H,12,14,15)

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Potential Energy
Epot(MMFF94)=56.4618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.272 g/mol  logS: -1.87849  SlogP: 0.55794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272025  Sterimol/B1: 2.51208  Sterimol/B2: 2.51369  Sterimol/B3: 3.94133
  Sterimol/B4: 5.20856  Sterimol/L: 12.3376 
 
 Surface and Volume Properties
  Accessible surface: 400.871  Positive charged surface: 246.243  Negative charged surface: 154.628  Volume: 196.375
  Hydrophobic surface: 225.524  Hydrophilic surface: 175.347
 
 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.