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PUBCHEM-ZINC06021494

 MMsINC code: MMs03496703
Type: Neutral
Formula: C15H12BrClN2O2
SMILES:   Brc1ccc(cc1)/C(=N/NC(=O)c1cc(Cl)ccc1O)/C
InChI:   InChI=1/C15H12BrClN2O2/c1-9(10-2-4-11(16)5-3-10)18-19-15(21)13-8-12(17)6-7-14(13)20/h2-8,20H,1H3,(H,19,21)/b18-9-

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Potential Energy
Epot(MMFF94)=103.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.63 g/mol  logS: -5.30704  SlogP: 3.9621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399243  Sterimol/B1: 2.42106  Sterimol/B2: 2.6563  Sterimol/B3: 3.15571
  Sterimol/B4: 9.15956  Sterimol/L: 13.5003 
 
 Surface and Volume Properties
  Accessible surface: 542.053  Positive charged surface: 222.019  Negative charged surface: 320.035  Volume: 288.75
  Hydrophobic surface: 444.742  Hydrophilic surface: 97.311
 
 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.