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ASINEX-ZINC00266658

 MMsINC code: MMs00103244
Type: Tautomer
Formula: C10H8N4S
SMILES:   s1cc(nc1N)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C10H8N4S/c11-10-14-8(5-15-10)9-12-6-3-1-2-4-7(6)13-9/h1-5H,(H2,11,14)(H,12,13)

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Potential Energy
Epot(MMFF94)=16.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.268 g/mol  logS: -3.65129  SlogP: 2.2686  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.57559e-07  Sterimol/B1: 2.1835  Sterimol/B2: 2.1865  Sterimol/B3: 3.10795
  Sterimol/B4: 5.15513  Sterimol/L: 13.8661 
 
 Surface and Volume Properties
  Accessible surface: 419.059  Positive charged surface: 227.541  Negative charged surface: 191.518  Volume: 193.25
  Hydrophobic surface: 276.338  Hydrophilic surface: 142.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00103243
ASINEX-ZINC00266658