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PUBCHEM-ZINC06045055

 MMsINC code: MMs03511543
Type: Neutral
Formula: C11H13N5OS
SMILES:   S(Cc1cnc(nc1N)C)C=1N=C(CC(=O)N=1)C
InChI:   InChI=1/C11H13N5OS/c1-6-3-9(17)16-11(14-6)18-5-8-4-13-7(2)15-10(8)12/h4H,3,5H2,1-2H3,(H2,12,13,15)

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Potential Energy
Epot(MMFF94)=-4.15983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.325 g/mol  logS: -2.6672  SlogP: 1.61402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701891  Sterimol/B1: 2.9524  Sterimol/B2: 3.70395  Sterimol/B3: 3.92393
  Sterimol/B4: 5.03384  Sterimol/L: 15.9509 
 
 Surface and Volume Properties
  Accessible surface: 493.954  Positive charged surface: 320.632  Negative charged surface: 173.321  Volume: 236.625
  Hydrophobic surface: 273.919  Hydrophilic surface: 220.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.