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IBS-ZINC00143674

 MMsINC code: MMs01730829
Type: Neutral
Formula: C13H16N4O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NN)C2=O)C
InChI:   InChI=1/C13H16N4O2S/c1-7-2-3-8-9(4-7)20-12-11(8)13(19)17(6-15-12)5-10(18)16-14/h6-7H,2-5,14H2,1H3,(H,16,18)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=56.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.363 g/mol  logS: -3.80927  SlogP: 0.97834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047928  Sterimol/B1: 3.05825  Sterimol/B2: 3.09487  Sterimol/B3: 3.25639
  Sterimol/B4: 5.75268  Sterimol/L: 15.9047 
 
 Surface and Volume Properties
  Accessible surface: 500.25  Positive charged surface: 338.721  Negative charged surface: 161.529  Volume: 261.375
  Hydrophobic surface: 282.366  Hydrophilic surface: 217.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.