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CHEMBRIDGE-ZINC00676794

 MMsINC code: MMs00639650
Type: Neutral
Formula: C15H10BrClN2O2
SMILES:   Brc1cc(Cl)ccc1OCC(=O)Nc1ccc(cc1)C#N
InChI:   InChI=1/C15H10BrClN2O2/c16-13-7-11(17)3-6-14(13)21-9-15(20)19-12-4-1-10(8-18)2-5-12/h1-7H,9H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.614 g/mol  logS: -5.6073  SlogP: 3.99168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126835  Sterimol/B1: 2.12156  Sterimol/B2: 3.48944  Sterimol/B3: 4.09783
  Sterimol/B4: 5.0233  Sterimol/L: 19.458 
 
 Surface and Volume Properties
  Accessible surface: 563.171  Positive charged surface: 232.498  Negative charged surface: 330.672  Volume: 287.875
  Hydrophobic surface: 438.794  Hydrophilic surface: 124.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.