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CHEMBRIDGE-ZINC04832623

 MMsINC code: MMs00795155
Type: Tautomer
Formula: C19H16BrN3O3
SMILES:   Brc1cc(ccc1)C1C(C#N)C(O)(NC(=O)C1C(=O)N)c1ccccc1
InChI:   InChI=1/C19H16BrN3O3/c20-13-8-4-5-11(9-13)15-14(10-21)19(26,12-6-2-1-3-7-12)23-18(25)16(15)17(22)24/h1-9,14-16,26H,(H2,22,24)(H,23,25)/t14-,15+,16-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=97.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.259 g/mol  logS: -4.49648  SlogP: 2.06058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250585  Sterimol/B1: 2.78812  Sterimol/B2: 3.60121  Sterimol/B3: 5.43218
  Sterimol/B4: 6.93886  Sterimol/L: 13.6756 
 
 Surface and Volume Properties
  Accessible surface: 561.956  Positive charged surface: 258.508  Negative charged surface: 303.448  Volume: 331.5
  Hydrophobic surface: 378.547  Hydrophilic surface: 183.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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MMs00795152
CHEMBRIDGE-ZINC04832623