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PUBCHEM-ZINC05521278

 MMsINC code: MMs03296102
Type: Neutral
Formula: C18H13BrN2O2
SMILES:   Brc1ccccc1\C=N\NC(=O)c1cc2c(cc1O)cccc2
InChI:   InChI=1/C18H13BrN2O2/c19-16-8-4-3-7-14(16)11-20-21-18(23)15-9-12-5-1-2-6-13(12)10-17(15)22/h1-11,22H,(H,21,23)/b20-11+

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Potential Energy
Epot(MMFF94)=120.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.218 g/mol  logS: -6.14447  SlogP: 4.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000867817  Sterimol/B1: 2.10542  Sterimol/B2: 2.28829  Sterimol/B3: 2.48706
  Sterimol/B4: 7.14441  Sterimol/L: 18.4208 
 
 Surface and Volume Properties
  Accessible surface: 566.445  Positive charged surface: 283.274  Negative charged surface: 272.1  Volume: 304.125
  Hydrophobic surface: 470.748  Hydrophilic surface: 95.697
 
 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.