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ENAMINE-ZINC03251462

 MMsINC code: MMs01330868
Type: Neutral
Formula: C20H13BrN2O3
SMILES:   Brc1cc(C(=O)C=2C=C(C#N)C(=O)N(C=2)c2ccccc2C)c(O)cc1
InChI:   InChI=1/C20H13BrN2O3/c1-12-4-2-3-5-17(12)23-11-14(8-13(10-22)20(23)26)19(25)16-9-15(21)6-7-18(16)24/h2-9,11,24H,1H3

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Potential Energy
Epot(MMFF94)=115.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.239 g/mol  logS: -5.79292  SlogP: 4.0265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130556  Sterimol/B1: 2.81706  Sterimol/B2: 4.10933  Sterimol/B3: 6.33839
  Sterimol/B4: 6.62855  Sterimol/L: 16.4793 
 
 Surface and Volume Properties
  Accessible surface: 611.144  Positive charged surface: 267.315  Negative charged surface: 343.829  Volume: 338.875
  Hydrophobic surface: 433.283  Hydrophilic surface: 177.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.