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ASINEX-ZINC04478270

 MMsINC code: MMs00340327
Type: Neutral
Formula: C16H14N2O2
SMILES:   O(\N=C(/N)\c1ccccc1)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C16H14N2O2/c17-16(14-9-5-2-6-10-14)18-20-15(19)12-11-13-7-3-1-4-8-13/h1-12H,(H2,17,18)/b12-11+

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Potential Energy
Epot(MMFF94)=98.4362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -4.43405  SlogP: 2.5635  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.94493e-07  Sterimol/B1: 2.09799  Sterimol/B2: 2.10354  Sterimol/B3: 3.59117
  Sterimol/B4: 4.71738  Sterimol/L: 18.521 
 
 Surface and Volume Properties
  Accessible surface: 535.206  Positive charged surface: 277.425  Negative charged surface: 257.781  Volume: 263.75
  Hydrophobic surface: 428.927  Hydrophilic surface: 106.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.