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PUBCHEM-ZINC02879547

 MMsINC code: MMs02951826
Type: Tautomer
Formula: C13H17N5O2S
SMILES:   S(\C(=C(/O)\C)\C(=O)C)C1=NN1c1nc(nc(C)c1CC)N
InChI:   InChI=1/C13H17N5O2S/c1-5-9-6(2)15-12(14)16-11(9)18-13(17-18)21-10(7(3)19)8(4)20/h19H,5H2,1-4H3,(H2,14,15,16)/b10-7+

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Potential Energy
Epot(MMFF94)=123.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.378 g/mol  logS: -4.00169  SlogP: 2.13229  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139325  Sterimol/B1: 2.5617  Sterimol/B2: 2.88537  Sterimol/B3: 6.34931
  Sterimol/B4: 7.99292  Sterimol/L: 15.0001 
 
 Surface and Volume Properties
  Accessible surface: 551.933  Positive charged surface: 338.578  Negative charged surface: 213.356  Volume: 281.25
  Hydrophobic surface: 298.735  Hydrophilic surface: 253.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02951824
PUBCHEM-ZINC02879547