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CHEMBRIDGE-ZINC00620383

 MMsINC code: MMs00636107
Type: Neutral
Formula: C11H13N5OS
SMILES:   S(Cc1cnc(nc1N)C)C=1NC(=O)C=C(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/h3-4H,5H2,1-2H3,(H2,12,13,15)(H,14,16,17)

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Potential Energy
Epot(MMFF94)=-12.2496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.325 g/mol  logS: -2.71579  SlogP: 1.25642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785101  Sterimol/B1: 2.0303  Sterimol/B2: 3.62537  Sterimol/B3: 4.51871
  Sterimol/B4: 6.39627  Sterimol/L: 15.2279 
 
 Surface and Volume Properties
  Accessible surface: 490.654  Positive charged surface: 316.375  Negative charged surface: 174.279  Volume: 237.25
  Hydrophobic surface: 268.541  Hydrophilic surface: 222.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.