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PUBCHEM-ZINC00126318

 MMsINC code: MMs02634337
Type: Neutral
Formula: C16H15BrN2O2
SMILES:   Brc1cc(C(=O)N\N=C\c2ccc(cc2)C)c(OC)cc1
InChI:   InChI=1/C16H15BrN2O2/c1-11-3-5-12(6-4-11)10-18-19-16(20)14-9-13(17)7-8-15(14)21-2/h3-10H,1-2H3,(H,19,20)/b18-10+

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Potential Energy
Epot(MMFF94)=95.6705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.212 g/mol  logS: -5.15284  SlogP: 3.53002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00400196  Sterimol/B1: 2.38308  Sterimol/B2: 2.51224  Sterimol/B3: 4.39244
  Sterimol/B4: 7.08913  Sterimol/L: 17.3741 
 
 Surface and Volume Properties
  Accessible surface: 579.94  Positive charged surface: 315.604  Negative charged surface: 264.336  Volume: 294.75
  Hydrophobic surface: 503.676  Hydrophilic surface: 76.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.