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PUBCHEM-ZINC00571787

 MMsINC code: MMs02707000
Type: Neutral
Formula: C16H11BrN2O2
SMILES:   Brc1cc(ccc1O)\C=C(/C(=O)Nc1ccccc1)\C#N
InChI:   InChI=1/C16H11BrN2O2/c17-14-9-11(6-7-15(14)20)8-12(10-18)16(21)19-13-4-2-1-3-5-13/h1-9,20H,(H,19,21)/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.18 g/mol  logS: -4.97609  SlogP: 3.70038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119584  Sterimol/B1: 2.35191  Sterimol/B2: 3.53278  Sterimol/B3: 3.73568
  Sterimol/B4: 5.39321  Sterimol/L: 17.098 
 
 Surface and Volume Properties
  Accessible surface: 542.515  Positive charged surface: 242.389  Negative charged surface: 300.127  Volume: 283
  Hydrophobic surface: 409.54  Hydrophilic surface: 132.975
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.