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MAYBRIDGE-ZINC00159016

 MMsINC code: MMs02143669
Type: Neutral
Formula: C17H13N5S
SMILES:   S=C1N=C(Nc2ccccc2)c2c(n(nc2)-c2ccccc2)N1
InChI:   InChI=1/C17H13N5S/c23-17-20-15(19-12-7-3-1-4-8-12)14-11-18-22(16(14)21-17)13-9-5-2-6-10-13/h1-11H,(H2,19,20,21,23)

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Potential Energy
Epot(MMFF94)=90.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.392 g/mol  logS: -5.55666  SlogP: 3.4414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150682  Sterimol/B1: 2.74698  Sterimol/B2: 3.40692  Sterimol/B3: 4.99588
  Sterimol/B4: 5.13814  Sterimol/L: 17.3633 
 
 Surface and Volume Properties
  Accessible surface: 544.695  Positive charged surface: 268.407  Negative charged surface: 276.288  Volume: 296.25
  Hydrophobic surface: 418.938  Hydrophilic surface: 125.757
 
 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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Ions/Tautomers related molecules: no related molecules available.