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ENAMINE-ZINC03305951

 MMsINC code: MMs01361145
Type: Neutral
Formula: C10H12N4OS
SMILES:   s1c(nnc1NC(=O)c1n(ccc1)C)CC
InChI:   InChI=1/C10H12N4OS/c1-3-8-12-13-10(16-8)11-9(15)7-5-4-6-14(7)2/h4-6H,3H2,1-2H3,(H,11,13,15)

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Potential Energy
Epot(MMFF94)=22.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.299 g/mol  logS: -1.97729  SlogP: 2.05047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220513  Sterimol/B1: 2.03367  Sterimol/B2: 3.41781  Sterimol/B3: 3.86088
  Sterimol/B4: 4.06624  Sterimol/L: 15.5775 
 
 Surface and Volume Properties
  Accessible surface: 454.562  Positive charged surface: 274.812  Negative charged surface: 179.75  Volume: 216.375
  Hydrophobic surface: 319.238  Hydrophilic surface: 135.324
 
 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.