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IBS-ZINC00545510

 MMsINC code: MMs01752285
Type: Neutral
Formula: C17H15ClN2O2
SMILES:   Clc1cc(C2=NN(C(=O)C)C(C2)c2ccccc2)c(O)cc1
InChI:   InChI=1/C17H15ClN2O2/c1-11(21)20-16(12-5-3-2-4-6-12)10-15(19-20)14-9-13(18)7-8-17(14)22/h2-9,16,22H,10H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=82.5889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.772 g/mol  logS: -4.14142  SlogP: 3.8387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123638  Sterimol/B1: 2.25662  Sterimol/B2: 3.48589  Sterimol/B3: 4.64054
  Sterimol/B4: 9.27574  Sterimol/L: 14.3221 
 
 Surface and Volume Properties
  Accessible surface: 536.891  Positive charged surface: 284.544  Negative charged surface: 252.346  Volume: 291.375
  Hydrophobic surface: 465.476  Hydrophilic surface: 71.415
 
 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.