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ASINEX-ZINC00076859

 MMsINC code: MMs00070239
Type: Neutral
Formula: C16H13ClN2O
SMILES:   Clc1ccccc1-c1[nH]nc(c1)-c1ccc(cc1O)C
InChI:   InChI=1/C16H13ClN2O/c1-10-6-7-12(16(20)8-10)15-9-14(18-19-15)11-4-2-3-5-13(11)17/h2-9,20H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=79.1728 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: 0.0182736  Sterimol/B1: 2.54871  Sterimol/B2: 3.32242  Sterimol/B3: 3.56711
  Sterimol/B4: 5.26417  Sterimol/L: 16.3586 
 
 Surface and Volume Properties
  Accessible surface: 510.98  Positive charged surface: 269.968  Negative charged surface: 241.013  Volume: 265.5
  Hydrophobic surface: 413.169  Hydrophilic surface: 97.811
 
 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.