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ASINEX-ZINC00354981

 MMsINC code: MMs00123342
Type: Neutral
Formula: C16H14N2O
SMILES:   O(C)c1ccc(cc1)-c1n[nH]c(c1)-c1ccccc1
InChI:   InChI=1/C16H14N2O/c1-19-14-9-7-13(8-10-14)16-11-15(17-18-16)12-5-3-2-4-6-12/h2-11H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=67.8858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.301 g/mol  logS: -4.66166  SlogP: 3.7523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00273583  Sterimol/B1: 2.37428  Sterimol/B2: 2.37611  Sterimol/B3: 3.18728
  Sterimol/B4: 5.64885  Sterimol/L: 17.0172 
 
 Surface and Volume Properties
  Accessible surface: 493.527  Positive charged surface: 292.922  Negative charged surface: 200.605  Volume: 251.625
  Hydrophobic surface: 420.841  Hydrophilic surface: 72.686
 
 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.