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ASINEX-ZINC00247952

 MMsINC code: MMs00098931
Type: Tautomer
Formula: C14H10N4S
SMILES:   s1c2cc(ccc2nc1N)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H10N4S/c15-14-18-11-6-5-8(7-12(11)19-14)13-16-9-3-1-2-4-10(9)17-13/h1-7H,(H2,15,18)(H,16,17)

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Potential Energy
Epot(MMFF94)=33.0703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.328 g/mol  logS: -5.49797  SlogP: 3.4218  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.13849e-07  Sterimol/B1: 2.18328  Sterimol/B2: 2.18672  Sterimol/B3: 3.99515
  Sterimol/B4: 4.45065  Sterimol/L: 16.5091 
 
 Surface and Volume Properties
  Accessible surface: 482.904  Positive charged surface: 260.655  Negative charged surface: 222.249  Volume: 241.25
  Hydrophobic surface: 341.524  Hydrophilic surface: 141.38
 
 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:


MMs00098930
ASINEX-ZINC00247952