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ASINEX-ZINC00208920

 MMsINC code: MMs00092726
Type: Neutral
Formula: C13H11N3S
SMILES:   s1c2c(nc1-c1ccc(N)cc1)cc(N)cc2
InChI:   InChI=1/C13H11N3S/c14-9-3-1-8(2-4-9)13-16-11-7-10(15)5-6-12(11)17-13/h1-7H,14-15H2

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Potential Energy
Epot(MMFF94)=59.6762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.318 g/mol  logS: -4.19741  SlogP: 3.1277  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.63318e-07  Sterimol/B1: 2.17656  Sterimol/B2: 2.19344  Sterimol/B3: 3.00316
  Sterimol/B4: 5.07387  Sterimol/L: 15.4312 
 
 Surface and Volume Properties
  Accessible surface: 449.832  Positive charged surface: 265.522  Negative charged surface: 184.31  Volume: 225.75
  Hydrophobic surface: 301.967  Hydrophilic surface: 147.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.