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PUBCHEM-ZINC00984405

 MMsINC code: MMs02749579
Type: Neutral
Formula: C14H13N3OS
SMILES:   S(C)c1nc(nc(C)c1C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C14H13N3OS/c1-9-12(8-15)14(19-3)17-13(16-9)10-4-6-11(18-2)7-5-10/h4-7H,1-3H3

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Potential Energy
Epot(MMFF94)=48.3489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.344 g/mol  logS: -5.02076  SlogP: 3.0542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123378  Sterimol/B1: 2.12742  Sterimol/B2: 2.37744  Sterimol/B3: 2.51217
  Sterimol/B4: 8.9834  Sterimol/L: 16.0477 
 
 Surface and Volume Properties
  Accessible surface: 503.414  Positive charged surface: 293.895  Negative charged surface: 203.927  Volume: 260.125
  Hydrophobic surface: 371.545  Hydrophilic surface: 131.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.