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PUBCHEM-ZINC00558418

 MMsINC code: MMs02702575
Type: Neutral
Formula: C14H13BrN2O
SMILES:   Brc1ccc(nc1)NC(=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C14H13BrN2O/c1-9-5-10(2)7-11(6-9)14(18)17-13-4-3-12(15)8-16-13/h3-8H,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=56.1042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.175 g/mol  logS: -4.44622  SlogP: 3.71324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00802556  Sterimol/B1: 2.11604  Sterimol/B2: 2.47091  Sterimol/B3: 2.51606
  Sterimol/B4: 7.25352  Sterimol/L: 16.0166 
 
 Surface and Volume Properties
  Accessible surface: 507.678  Positive charged surface: 259.464  Negative charged surface: 248.214  Volume: 257.625
  Hydrophobic surface: 453.711  Hydrophilic surface: 53.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.