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PUBCHEM-ZINC06997794

 MMsINC code: MMs03909048
Type: Neutral
Formula: C16H10Br2N2O3
SMILES:   Brc1cc(Br)cc(\C=C(\C(=O)Nc2ccc(O)cc2)/C#N)c1O
InChI:   InChI=1/C16H10Br2N2O3/c17-11-6-9(15(22)14(18)7-11)5-10(8-19)16(23)20-12-1-3-13(21)4-2-12/h1-7,21-22H,(H,20,23)/b10-5-

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Potential Energy
Epot(MMFF94)=94.3721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.075 g/mol  logS: -5.70453  SlogP: 4.16848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859966  Sterimol/B1: 4.08882  Sterimol/B2: 4.20965  Sterimol/B3: 5.70653
  Sterimol/B4: 5.88026  Sterimol/L: 14.7895 
 
 Surface and Volume Properties
  Accessible surface: 576.931  Positive charged surface: 230.147  Negative charged surface: 346.785  Volume: 314.875
  Hydrophobic surface: 396.72  Hydrophilic surface: 180.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.