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PUBCHEM-ZINC06796027

 MMsINC code: MMs03863352
Type: Neutral
Formula: C18H14Br2N2O2
SMILES:   Brc1cc(Br)cc(\C=C(\C(=O)Nc2ccc(cc2C)C)/C#N)c1O
InChI:   InChI=1/C18H14Br2N2O2/c1-10-3-4-16(11(2)5-10)22-18(24)13(9-21)6-12-7-14(19)8-15(20)17(12)23/h3-8,23H,1-2H3,(H,22,24)/b13-6-

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Potential Energy
Epot(MMFF94)=100.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.13 g/mol  logS: -6.70087  SlogP: 5.07972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826618  Sterimol/B1: 2.72496  Sterimol/B2: 2.80586  Sterimol/B3: 5.35908
  Sterimol/B4: 8.75283  Sterimol/L: 15.4044 
 
 Surface and Volume Properties
  Accessible surface: 612.893  Positive charged surface: 258.482  Negative charged surface: 354.411  Volume: 341.25
  Hydrophobic surface: 493.82  Hydrophilic surface: 119.073
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.