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PUBCHEM-ZINC04702544

MMsINC code: MMs03160533

Type: Neutral
Formula: C15H12BrClN2O2
SMILES:   Brc1cc(Cl)cc(\C=N\NC(=O)Cc2ccccc2)c1O
InChI:   InChI=1/C15H12BrClN2O2/c16-13-8-12(17)7-11(15(13)21)9-18-19-14(20)6-10-4-2-1-3-5-10/h1-5,7-9,21H,6H2,(H,19,20)/b18-9+

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Potential Energy
Epot(MMFF94)=87.6013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.63 g/mol  logS: -5.06235  SlogP: 3.50087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429445  Sterimol/B1: 3.61293  Sterimol/B2: 3.67026  Sterimol/B3: 4.62421
  Sterimol/B4: 4.90374  Sterimol/L: 17.7102 
 
 Surface and Volume Properties
  Accessible surface: 571.019  Positive charged surface: 264.162  Negative charged surface: 306.857  Volume: 291.5
  Hydrophobic surface: 473.74  Hydrophilic surface: 97.279
 
 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.