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NCID-ZINC00328053

 MMsINC code: MMs02214002
Type: Tautomer
Formula: C14H9N3S
SMILES:   s1c2c(nc1-c1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C14H9N3S/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-8H,(H,15,16)

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Potential Energy
Epot(MMFF94)=47.9253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.313 g/mol  logS: -5.43463  SlogP: 3.8396  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.49503e-07  Sterimol/B1: 2.17664  Sterimol/B2: 2.19336  Sterimol/B3: 3.50658
  Sterimol/B4: 4.51503  Sterimol/L: 15.7487 
 
 Surface and Volume Properties
  Accessible surface: 469.244  Positive charged surface: 238.562  Negative charged surface: 230.682  Volume: 230.375
  Hydrophobic surface: 395.325  Hydrophilic surface: 73.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02214001
NCID-ZINC00328053