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PUBCHEM-ZINC00366938

 MMsINC code: MMs02664593
Type: Neutral
Formula: C16H13ClN2O
SMILES:   Clc1cc(-c2nn(cc2)-c2ccccc2)c(O)cc1C
InChI:   InChI=1/C16H13ClN2O/c1-11-9-16(20)13(10-14(11)17)15-7-8-19(18-15)12-5-3-2-4-6-12/h2-10,20H,1H3

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Potential Energy
Epot(MMFF94)=74.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.746 g/mol  logS: -4.46678  SlogP: 4.20672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00428097  Sterimol/B1: 2.17324  Sterimol/B2: 2.51462  Sterimol/B3: 3.64104
  Sterimol/B4: 5.12485  Sterimol/L: 16.1946 
 
 Surface and Volume Properties
  Accessible surface: 507.964  Positive charged surface: 237.854  Negative charged surface: 270.11  Volume: 267
  Hydrophobic surface: 438.068  Hydrophilic surface: 69.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.