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MDPI-ZINC03845619

 MMsINC code: MMs02178959
Type: Neutral
Formula: C17H16N2O2
SMILES:   Oc1ccc(cc1)CC1C(=NN(C1=O)c1ccccc1)C
InChI:   InChI=1/C17H16N2O2/c1-12-16(11-13-7-9-15(20)10-8-13)17(21)19(18-12)14-5-3-2-4-6-14/h2-10,16,20H,11H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=77.2429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -3.39912  SlogP: 2.97357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035216  Sterimol/B1: 2.04677  Sterimol/B2: 2.80965  Sterimol/B3: 3.17928
  Sterimol/B4: 8.92166  Sterimol/L: 14.9753 
 
 Surface and Volume Properties
  Accessible surface: 521.145  Positive charged surface: 309.623  Negative charged surface: 211.521  Volume: 273.625
  Hydrophobic surface: 439.542  Hydrophilic surface: 81.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.