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CHEMBLOCK-ZINC00554197

 MMsINC code: MMs00505449
Type: Neutral
Formula: C12H15N3OS
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1ncnc2N
InChI:   InChI=1/C12H15N3OS/c1-3-12(2)4-7-8(5-16-12)17-11-9(7)10(13)14-6-15-11/h6H,3-5H2,1-2H3,(H2,13,14,15)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=56.1501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.338 g/mol  logS: -3.89399  SlogP: 2.78127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801994  Sterimol/B1: 2.80355  Sterimol/B2: 3.65565  Sterimol/B3: 3.94726
  Sterimol/B4: 5.37945  Sterimol/L: 13.7882 
 
 Surface and Volume Properties
  Accessible surface: 436.686  Positive charged surface: 288.878  Negative charged surface: 143.083  Volume: 229.75
  Hydrophobic surface: 248.175  Hydrophilic surface: 188.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.