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CHEMBRIDGE-ZINC00347159

 MMsINC code: MMs00608865
Type: Neutral
Formula: C13H15N3OS
SMILES:   s1ccnc1NC(=O)c1cc(ncc1)C(C)(C)C
InChI:   InChI=1/C13H15N3OS/c1-13(2,3)10-8-9(4-5-14-10)11(17)16-12-15-6-7-18-12/h4-8H,1-3H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=56.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.349 g/mol  logS: -2.4868  SlogP: 3.0879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043187  Sterimol/B1: 2.2121  Sterimol/B2: 2.84521  Sterimol/B3: 4.89204
  Sterimol/B4: 6.03789  Sterimol/L: 15.6469 
 
 Surface and Volume Properties
  Accessible surface: 484.437  Positive charged surface: 311.267  Negative charged surface: 173.17  Volume: 247.625
  Hydrophobic surface: 357.454  Hydrophilic surface: 126.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.