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IBS-ZINC05390943

 MMsINC code: MMs01945434
Type: Neutral
Formula: C16H13N3O2
SMILES:   O1C(=N\C(=C/Nc2ccccc2N)\C1=O)c1ccccc1
InChI:   InChI=1/C16H13N3O2/c17-12-8-4-5-9-13(12)18-10-14-16(20)21-15(19-14)11-6-2-1-3-7-11/h1-10,18H,17H2/b14-10+

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Potential Energy
Epot(MMFF94)=102.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -4.36754  SlogP: 2.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.64221e-07  Sterimol/B1: 2.09742  Sterimol/B2: 2.1032  Sterimol/B3: 4.03523
  Sterimol/B4: 4.84241  Sterimol/L: 17.4777 
 
 Surface and Volume Properties
  Accessible surface: 515.528  Positive charged surface: 279.773  Negative charged surface: 235.755  Volume: 262.875
  Hydrophobic surface: 387.925  Hydrophilic surface: 127.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.