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ASINEX-ZINC00809910

 MMsINC code: MMs00174750
Type: Tautomer
Formula: C16H14N4S
SMILES:   s1c2cc(ccc2nc1N)Cc1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C16H14N4S/c1-9-2-4-11-13(6-9)19-15(18-11)8-10-3-5-12-14(7-10)21-16(17)20-12/h2-7H,8H2,1H3,(H2,17,20)(H,18,19)

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Potential Energy
Epot(MMFF94)=41.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.382 g/mol  logS: -4.92098  SlogP: 3.65399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105077  Sterimol/B1: 2.32378  Sterimol/B2: 3.90766  Sterimol/B3: 4.36259
  Sterimol/B4: 6.82684  Sterimol/L: 15.9364 
 
 Surface and Volume Properties
  Accessible surface: 542.896  Positive charged surface: 327.577  Negative charged surface: 215.319  Volume: 274.375
  Hydrophobic surface: 397.849  Hydrophilic surface: 145.047
 
 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:


MMs00174749
ASINEX-ZINC00809910