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MAYBRIDGE-ZINC04344667

 MMsINC code: MMs02169932
Type: Neutral
Formula: C16H16N6O2
SMILES:   O(\N=C(\N)/c1c2n(nc1)C(=CC(=N2)C)C)C(=O)Nc1ccccc1
InChI:   InChI=1/C16H16N6O2/c1-10-8-11(2)22-15(19-10)13(9-18-22)14(17)21-24-16(23)20-12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,21)(H,20,23)

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Potential Energy
Epot(MMFF94)=113.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.344 g/mol  logS: -3.65729  SlogP: 2.7189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150901  Sterimol/B1: 2.29449  Sterimol/B2: 2.53231  Sterimol/B3: 3.09189
  Sterimol/B4: 8.72591  Sterimol/L: 17.3748 
 
 Surface and Volume Properties
  Accessible surface: 583.222  Positive charged surface: 365.865  Negative charged surface: 217.357  Volume: 298.625
  Hydrophobic surface: 438.428  Hydrophilic surface: 144.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.