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CHEMSTAR-ZINC00288274

 MMsINC code: MMs01074451
Type: Neutral
Formula: C18H14N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1ccc(cc1)C(=O)N
InChI:   InChI=1/C18H14N2O2/c19-18(22)13-5-8-14(9-6-13)20-11-16-15-4-2-1-3-12(15)7-10-17(16)21/h1-11,21H,(H2,19,22)/b20-11+

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Potential Energy
Epot(MMFF94)=85.5096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.322 g/mol  logS: -5.07767  SlogP: 3.3949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244167  Sterimol/B1: 2.64213  Sterimol/B2: 2.93778  Sterimol/B3: 3.10331
  Sterimol/B4: 7.0675  Sterimol/L: 16.3739 
 
 Surface and Volume Properties
  Accessible surface: 533.964  Positive charged surface: 294.759  Negative charged surface: 228.134  Volume: 278.625
  Hydrophobic surface: 379.646  Hydrophilic surface: 154.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.