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IBS-ZINC01470839

 MMsINC code: MMs01770137
Type: Neutral
Formula: C20H14BrNO2
SMILES:   Brc1cc(C(=O)c2ccccc2)c(\N=C\c2ccccc2O)cc1
InChI:   InChI=1/C20H14BrNO2/c21-16-10-11-18(22-13-15-8-4-5-9-19(15)23)17(12-16)20(24)14-6-2-1-3-7-14/h1-13,23H/b22-13+

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Potential Energy
Epot(MMFF94)=98.4509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.241 g/mol  logS: -6.11087  SlogP: 5.1363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203946  Sterimol/B1: 2.79532  Sterimol/B2: 2.99965  Sterimol/B3: 5.48102
  Sterimol/B4: 8.87703  Sterimol/L: 15.595 
 
 Surface and Volume Properties
  Accessible surface: 577.235  Positive charged surface: 273.536  Negative charged surface: 303.698  Volume: 326.375
  Hydrophobic surface: 511.478  Hydrophilic surface: 65.757
 
 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.