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ASINEX-ZINC04973905

 MMsINC code: MMs00419263
Type: Neutral
Formula: C8H13N3S
SMILES:   SCCNc1nc(cc(n1)C)C
InChI:   InChI=1/C8H13N3S/c1-6-5-7(2)11-8(10-6)9-3-4-12/h5,12H,3-4H2,1-2H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=2.0737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.279 g/mol  logS: -2.30118  SlogP: 1.43514  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0285316  Sterimol/B1: 2.03299  Sterimol/B2: 2.51206  Sterimol/B3: 2.51301
  Sterimol/B4: 7.19249  Sterimol/L: 13.1591 
 
 Surface and Volume Properties
  Accessible surface: 418.388  Positive charged surface: 284.955  Negative charged surface: 133.433  Volume: 185.875
  Hydrophobic surface: 313.831  Hydrophilic surface: 104.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.