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MDPI-ZINC03851513

 MMsINC code: MMs02183355
Type: Ionized
Formula: C15H8Br2N3O3-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.055 g/mol  logS: -6.01361  SlogP: 3.09078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169789  Sterimol/B1: 2.68271  Sterimol/B2: 3.54837  Sterimol/B3: 4.08946
  Sterimol/B4: 6.11063  Sterimol/L: 17.0253 
 
 Surface and Volume Properties
  Accessible surface: 566.026  Positive charged surface: 182.504  Negative charged surface: 383.521  Volume: 307
  Hydrophobic surface: 398.457  Hydrophilic surface: 167.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02183354
MDPI-ZINC03851513