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CHEMBRIDGE-ZINC00676797

 MMsINC code: MMs00639651
Type: Neutral
Formula: C15H10BrClN2O2
SMILES:   Brc1cc(Cl)ccc1OCC(=O)Nc1cc(ccc1)C#N
InChI:   InChI=1/C15H10BrClN2O2/c16-13-7-11(17)4-5-14(13)21-9-15(20)19-12-3-1-2-10(6-12)8-18/h1-7H,9H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=78.8494 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: 0.0160023  Sterimol/B1: 2.77583  Sterimol/B2: 2.88447  Sterimol/B3: 3.32586
  Sterimol/B4: 6.54336  Sterimol/L: 17.6144 
 
 Surface and Volume Properties
  Accessible surface: 555.861  Positive charged surface: 228.845  Negative charged surface: 327.017  Volume: 287.5
  Hydrophobic surface: 431.993  Hydrophilic surface: 123.868
 
 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.