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PUBCHEM-ZINC03658077

 MMsINC code: MMs03035509
Type: Neutral
Formula: C21H16BrNO2
SMILES:   Brc1cc(cc(\C=N\c2ccc(cc2)C(=O)c2ccccc2)c1O)C
InChI:   InChI=1/C21H16BrNO2/c1-14-11-17(21(25)19(22)12-14)13-23-18-9-7-16(8-10-18)20(24)15-5-3-2-4-6-15/h2-13,25H,1H3/b23-13+

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Potential Energy
Epot(MMFF94)=119.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.268 g/mol  logS: -6.58479  SlogP: 5.44472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531646  Sterimol/B1: 2.34269  Sterimol/B2: 3.09102  Sterimol/B3: 5.39837
  Sterimol/B4: 6.33127  Sterimol/L: 18.9903 
 
 Surface and Volume Properties
  Accessible surface: 621.307  Positive charged surface: 308.868  Negative charged surface: 312.439  Volume: 338.75
  Hydrophobic surface: 544.354  Hydrophilic surface: 76.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.