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ENAMINE-ZINC03887098

 MMsINC code: MMs01528385
Type: Neutral
Formula: C10H13N3OS
SMILES:   s1cc(nc1NC(=O)CC#N)C(C)(C)C
InChI:   InChI=1/C10H13N3OS/c1-10(2,3)7-6-15-9(12-7)13-8(14)4-5-11/h6H,4H2,1-3H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=33.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.3 g/mol  logS: -2.23633  SlogP: 2.29278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680346  Sterimol/B1: 2.21148  Sterimol/B2: 3.70359  Sterimol/B3: 3.9883
  Sterimol/B4: 4.8918  Sterimol/L: 14.5622 
 
 Surface and Volume Properties
  Accessible surface: 438.528  Positive charged surface: 264.429  Negative charged surface: 174.099  Volume: 213.75
  Hydrophobic surface: 240.663  Hydrophilic surface: 197.865
 
 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.