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ASINEX-ZINC00587105

 MMsINC code: MMs00140426
Type: Neutral
Formula: C16H14N2O2
SMILES:   O(CC(=O)n1nc(cc1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H14N2O2/c1-12-8-9-18(17-12)16(19)11-20-15-7-6-13-4-2-3-5-14(13)10-15/h2-10H,11H2,1H3

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Potential Energy
Epot(MMFF94)=78.3658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -4.13823  SlogP: 3.06392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00478275  Sterimol/B1: 2.2933  Sterimol/B2: 2.37661  Sterimol/B3: 2.51222
  Sterimol/B4: 6.1967  Sterimol/L: 16.8934 
 
 Surface and Volume Properties
  Accessible surface: 518.905  Positive charged surface: 279.174  Negative charged surface: 228.66  Volume: 259.75
  Hydrophobic surface: 441.669  Hydrophilic surface: 77.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.