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MDPI-ZINC03851513

 MMsINC code: MMs02183354
Type: Neutral
Formula: C15H9Br2N3O3
SMILES:   Brc1cc(Br)cc(C#N)c1NC(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C15H9Br2N3O3/c16-9-5-8(7-18)13(11(17)6-9)20-15(23)19-12-4-2-1-3-10(12)14(21)22/h1-6H,(H,21,22)(H2,19,20,23)

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Potential Energy
Epot(MMFF94)=86.4549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.063 g/mol  logS: -5.75316  SlogP: 4.42548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930426  Sterimol/B1: 3.00536  Sterimol/B2: 4.30837  Sterimol/B3: 4.48257
  Sterimol/B4: 6.18339  Sterimol/L: 15.7192 
 
 Surface and Volume Properties
  Accessible surface: 561.589  Positive charged surface: 214.53  Negative charged surface: 347.059  Volume: 307.25
  Hydrophobic surface: 390.813  Hydrophilic surface: 170.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02183355
MDPI-ZINC03851513