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PUBCHEM-ZINC04819273

 MMsINC code: MMs03174863
Type: Neutral
Formula: C18H13BrN2O
SMILES:   Brc1ccc(nc1)NC(=O)c1ccccc1-c1ccccc1
InChI:   InChI=1/C18H13BrN2O/c19-14-10-11-17(20-12-14)21-18(22)16-9-5-4-8-15(16)13-6-2-1-3-7-13/h1-12H,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=93.1192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.219 g/mol  logS: -5.92476  SlogP: 4.7634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511769  Sterimol/B1: 2.56388  Sterimol/B2: 3.27568  Sterimol/B3: 3.33396
  Sterimol/B4: 9.58863  Sterimol/L: 14.5329 
 
 Surface and Volume Properties
  Accessible surface: 554.669  Positive charged surface: 276.739  Negative charged surface: 275.86  Volume: 300.125
  Hydrophobic surface: 521.178  Hydrophilic surface: 33.491
 
 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.