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IFLAB-ZINC04248586

 MMsINC code: MMs02029265
Type: Neutral
Formula: C17H12N2O2
SMILES:   o1c2c(cc1C(=O)c1n3c(nc1)C=C(C=C3)C)cccc2
InChI:   InChI=1/C17H12N2O2/c1-11-6-7-19-13(10-18-16(19)8-11)17(20)15-9-12-4-2-3-5-14(12)21-15/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=61.3991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.295 g/mol  logS: -4.7701  SlogP: 3.7479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00255023  Sterimol/B1: 2.37475  Sterimol/B2: 2.37536  Sterimol/B3: 3.82303
  Sterimol/B4: 4.39647  Sterimol/L: 17.0648 
 
 Surface and Volume Properties
  Accessible surface: 500.515  Positive charged surface: 278.519  Negative charged surface: 216.191  Volume: 262.875
  Hydrophobic surface: 442.479  Hydrophilic surface: 58.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.