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ASINEX-ZINC00073569

 MMsINC code: MMs00069469
Type: Tautomer
Formula: C17H14N4S
SMILES:   s1cc(nc1Nc1ccccc1)-c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C17H14N4S/c1-12-16(21-10-6-5-9-15(21)18-12)14-11-22-17(20-14)19-13-7-3-2-4-8-13/h2-11H,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=78.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.393 g/mol  logS: -4.38478  SlogP: 4.55612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345239  Sterimol/B1: 2.20783  Sterimol/B2: 2.76278  Sterimol/B3: 3.96287
  Sterimol/B4: 7.62896  Sterimol/L: 17.0284 
 
 Surface and Volume Properties
  Accessible surface: 533.635  Positive charged surface: 286.836  Negative charged surface: 246.798  Volume: 288.875
  Hydrophobic surface: 476.618  Hydrophilic surface: 57.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00069468
ASINEX-ZINC00073569