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MAYBRIDGE-ZINC00123533

 MMsINC code: MMs02135712
Type: Neutral
Formula: C9H10N4S
SMILES:   S(c1c(n[nH]c1C)C)c1ncccn1
InChI:   InChI=1/C9H10N4S/c1-6-8(7(2)13-12-6)14-9-10-4-3-5-11-9/h3-5H,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=28.0321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.273 g/mol  logS: -2.79756  SlogP: 1.96774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178109  Sterimol/B1: 2.12891  Sterimol/B2: 3.58158  Sterimol/B3: 4.25647
  Sterimol/B4: 7.22894  Sterimol/L: 10.9153 
 
 Surface and Volume Properties
  Accessible surface: 401.904  Positive charged surface: 264.454  Negative charged surface: 137.45  Volume: 191.75
  Hydrophobic surface: 321.009  Hydrophilic surface: 80.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.