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PUBCHEM-ZINC06825863

 MMsINC code: MMs03870044
Type: Neutral
Formula: C16H15BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1cc(C)c(O)c(c1)C
InChI:   InChI=1/C16H15BrN2O2/c1-10-6-12(7-11(2)15(10)20)9-18-19-16(21)13-4-3-5-14(17)8-13/h3-9,20H,1-2H3,(H,19,21)/b18-9+

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Potential Energy
Epot(MMFF94)=82.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.212 g/mol  logS: -4.58753  SlogP: 3.53544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00519571  Sterimol/B1: 2.51162  Sterimol/B2: 2.53144  Sterimol/B3: 3.12011
  Sterimol/B4: 6.93827  Sterimol/L: 17.0627 
 
 Surface and Volume Properties
  Accessible surface: 573.162  Positive charged surface: 288.674  Negative charged surface: 284.487  Volume: 295.375
  Hydrophobic surface: 461.765  Hydrophilic surface: 111.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.