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ASINEX-ZINC00226976

 MMsINC code: MMs00094479
Type: Neutral
Formula: C16H13ClN2O
SMILES:   Clc1cc(-c2n[nH]c(c2)-c2ccc(cc2)C)c(O)cc1
InChI:   InChI=1/C16H13ClN2O/c1-10-2-4-11(5-3-10)14-9-15(19-18-14)13-8-12(17)6-7-16(13)20/h2-9,20H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=66.7627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.746 g/mol  logS: -5.45754  SlogP: 4.41112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00402051  Sterimol/B1: 2.10529  Sterimol/B2: 2.50728  Sterimol/B3: 4.79891
  Sterimol/B4: 4.89258  Sterimol/L: 16.3146 
 
 Surface and Volume Properties
  Accessible surface: 516.992  Positive charged surface: 253.41  Negative charged surface: 263.581  Volume: 264.5
  Hydrophobic surface: 418.278  Hydrophilic surface: 98.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.