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MDPI-ZINC03844697

 MMsINC code: MMs02177963
Type: Neutral
Formula: C18H14N4
SMILES:   n1n(nc2c1cc(cc2)-c1ccc(N)cc1)-c1ccccc1
InChI:   InChI=1/C18H14N4/c19-15-9-6-13(7-10-15)14-8-11-17-18(12-14)21-22(20-17)16-4-2-1-3-5-16/h1-12H,19H2

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Potential Energy
Epot(MMFF94)=105.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.338 g/mol  logS: -5.02179  SlogP: 3.6697  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.01766e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10464  Sterimol/B3: 3.52817
  Sterimol/B4: 5.60194  Sterimol/L: 18.4711 
 
 Surface and Volume Properties
  Accessible surface: 540.98  Positive charged surface: 273.212  Negative charged surface: 257.147  Volume: 278.625
  Hydrophobic surface: 432.454  Hydrophilic surface: 108.526
 
 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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Ions/Tautomers related molecules: no related molecules available.