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PUBCHEM-ZINC05092753

 MMsINC code: MMs03198705
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1ccc(OCC(O\N=C(\N)/c2ccc(cc2)C)=O)cc1
InChI:   InChI=1/C16H15BrN2O3/c1-11-2-4-12(5-3-11)16(18)19-22-15(20)10-21-14-8-6-13(17)7-9-14/h2-9H,10H2,1H3,(H2,18,19)

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Potential Energy
Epot(MMFF94)=102.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -5.56936  SlogP: 3.00002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0031865  Sterimol/B1: 2.37914  Sterimol/B2: 2.51235  Sterimol/B3: 3.01989
  Sterimol/B4: 5.45096  Sterimol/L: 21.0391 
 
 Surface and Volume Properties
  Accessible surface: 605.22  Positive charged surface: 301.756  Negative charged surface: 303.464  Volume: 300.875
  Hydrophobic surface: 487.094  Hydrophilic surface: 118.126
 
 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.