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MDPI-ZINC04293427

 MMsINC code: MMs02187284
Type: Neutral
Formula: C16H9BrN2O2
SMILES:   Brc1cc2N\C(=C\3/Nc4c(cccc4)C/3=O)\C(=O)c2cc1
InChI:   InChI=1/C16H9BrN2O2/c17-8-5-6-10-12(7-8)19-14(16(10)21)13-15(20)9-3-1-2-4-11(9)18-13/h1-7,18-19H/b14-13+

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Potential Energy
Epot(MMFF94)=104.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.164 g/mol  logS: -5.40695  SlogP: 3.5773  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.91334e-07  Sterimol/B1: 2.16458  Sterimol/B2: 2.16742  Sterimol/B3: 3.45198
  Sterimol/B4: 4.84509  Sterimol/L: 16.797 
 
 Surface and Volume Properties
  Accessible surface: 512.716  Positive charged surface: 233.723  Negative charged surface: 278.992  Volume: 269.25
  Hydrophobic surface: 405.128  Hydrophilic surface: 107.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.