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CHEMBLOCK-ZINC04727703

 MMsINC code: MMs00574719
Type: Neutral
Formula: C11H13N3OS
SMILES:   s1nc2c(n1)cccc2NC(=O)C(C)(C)C
InChI:   InChI=1/C11H13N3OS/c1-11(2,3)10(15)12-7-5-4-6-8-9(7)14-16-13-8/h4-6H,1-3H3,(H,12,15)

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Potential Energy
Epot(MMFF94)=72.8707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.311 g/mol  logS: -2.70939  SlogP: 2.6759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892865  Sterimol/B1: 2.5987  Sterimol/B2: 3.18123  Sterimol/B3: 4.12678
  Sterimol/B4: 6.1872  Sterimol/L: 12.3613 
 
 Surface and Volume Properties
  Accessible surface: 432.412  Positive charged surface: 281.1  Negative charged surface: 151.313  Volume: 216.375
  Hydrophobic surface: 241.987  Hydrophilic surface: 190.425
 
 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.