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ENAMINE-ZINC03181312

MMsINC code: MMs01297739

Type: Neutral
Formula: C21H17BrN2O2
SMILES:   Brc1ccc(cc1)-c1nn(cc1C=C(C(=O)C)C(=O)C)-c1ccccc1
InChI:   InChI=1/C21H17BrN2O2/c1-14(25)20(15(2)26)12-17-13-24(19-6-4-3-5-7-19)23-21(17)16-8-10-18(22)11-9-16/h3-13H,1-2H3

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Potential Energy
Epot(MMFF94)=108.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.283 g/mol  logS: -6.19075  SlogP: 4.8632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0317725  Sterimol/B1: 2.17007  Sterimol/B2: 2.6183  Sterimol/B3: 3.53549
  Sterimol/B4: 11.2169  Sterimol/L: 16.5316 
 
 Surface and Volume Properties
  Accessible surface: 618.621  Positive charged surface: 254.004  Negative charged surface: 364.616  Volume: 354.375
  Hydrophobic surface: 525.845  Hydrophilic surface: 92.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.