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CHEMBRIDGE-ZINC00451418

 MMsINC code: MMs00618903
Type: Neutral
Formula: C15H13BrN2O
SMILES:   Brc1ccc(cc1)C(=O)\C=C\Nc1nccc(c1)C
InChI:   InChI=1/C15H13BrN2O/c1-11-6-8-17-15(10-11)18-9-7-14(19)12-2-4-13(16)5-3-12/h2-10H,1H3,(H,17,18)/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.186 g/mol  logS: -4.17059  SlogP: 3.96102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00269878  Sterimol/B1: 2.14914  Sterimol/B2: 2.17008  Sterimol/B3: 2.51231
  Sterimol/B4: 6.11414  Sterimol/L: 17.9446 
 
 Surface and Volume Properties
  Accessible surface: 527.375  Positive charged surface: 250.065  Negative charged surface: 277.31  Volume: 270.625
  Hydrophobic surface: 447.373  Hydrophilic surface: 80.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00618904
CHEMBRIDGE-ZINC00451418