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ASINEX-ZINC04520096

 MMsINC code: MMs00347949
Type: Neutral
Formula: C16H16N4O
SMILES:   Oc1n(nc(c1)-c1ccc(cc1)C)-c1nc(cc(n1)C)C
InChI:   InChI=1/C16H16N4O/c1-10-4-6-13(7-5-10)14-9-15(21)20(19-14)16-17-11(2)8-12(3)18-16/h4-9,21H,1-3H3

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Potential Energy
Epot(MMFF94)=90.3262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.331 g/mol  logS: -4.48858  SlogP: 2.96016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00781077  Sterimol/B1: 2.51479  Sterimol/B2: 2.60107  Sterimol/B3: 4.34255
  Sterimol/B4: 5.59418  Sterimol/L: 16.8854 
 
 Surface and Volume Properties
  Accessible surface: 551.045  Positive charged surface: 329.696  Negative charged surface: 221.349  Volume: 278.25
  Hydrophobic surface: 467.521  Hydrophilic surface: 83.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.