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IFLAB-ZINC02708865

 MMsINC code: MMs01997758
Type: Neutral
Formula: C17H15BrN2O2
SMILES:   Brc1ccc(cc1)C=1NN(C(=O)C)C(C=1)c1ccccc1O
InChI:   InChI=1/C17H15BrN2O2/c1-11(21)20-16(14-4-2-3-5-17(14)22)10-15(19-20)12-6-8-13(18)9-7-12/h2-10,16,19,22H,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=89.8431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.223 g/mol  logS: -4.34622  SlogP: 3.6991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116439  Sterimol/B1: 2.25701  Sterimol/B2: 3.32088  Sterimol/B3: 4.56521
  Sterimol/B4: 8.29107  Sterimol/L: 15.525 
 
 Surface and Volume Properties
  Accessible surface: 550.115  Positive charged surface: 258.663  Negative charged surface: 291.452  Volume: 301.625
  Hydrophobic surface: 459.303  Hydrophilic surface: 90.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.