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PUBCHEM-ZINC07003539

 MMsINC code: MMs03909447
Type: Neutral
Formula: C16H9Br3N2O2
SMILES:   Brc1cc(cc(Br)c1O)\C=C(\C(=O)Nc1ccccc1Br)/C#N
InChI:   InChI=1/C16H9Br3N2O2/c17-11-3-1-2-4-14(11)21-16(23)10(8-20)5-9-6-12(18)15(22)13(19)7-9/h1-7,22H,(H,21,23)/b10-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.972 g/mol  logS: -7.15687  SlogP: 5.22538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095153  Sterimol/B1: 2.62866  Sterimol/B2: 2.84017  Sterimol/B3: 5.60697
  Sterimol/B4: 8.58542  Sterimol/L: 14.6615 
 
 Surface and Volume Properties
  Accessible surface: 587.542  Positive charged surface: 192.613  Negative charged surface: 394.929  Volume: 335.125
  Hydrophobic surface: 471.777  Hydrophilic surface: 115.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.