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ENAMINE-ZINC03547682

 MMsINC code: MMs01501666
Type: Neutral
Formula: C12H13N3OS
SMILES:   s1c(C(=O)Nc2ccccc2)c(nc1NC)C
InChI:   InChI=1/C12H13N3OS/c1-8-10(17-12(13-2)14-8)11(16)15-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=41.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -3.08901  SlogP: 2.74552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258183  Sterimol/B1: 2.0536  Sterimol/B2: 2.20837  Sterimol/B3: 3.20782
  Sterimol/B4: 6.94032  Sterimol/L: 15.3581 
 
 Surface and Volume Properties
  Accessible surface: 470.541  Positive charged surface: 304.906  Negative charged surface: 165.635  Volume: 232.375
  Hydrophobic surface: 386.633  Hydrophilic surface: 83.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.