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VITASM-ZINC04784539

 MMsINC code: MMs03965563
Type: Neutral
Formula: C15H12BrFN2O2
SMILES:   Brc1cc(C)c(O)c(c1)\C=N/NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C15H12BrFN2O2/c1-9-6-12(16)7-11(14(9)20)8-18-19-15(21)10-2-4-13(17)5-3-10/h2-8,20H,1H3,(H,19,21)/b18-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.175 g/mol  logS: -4.72204  SlogP: 3.36612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338813  Sterimol/B1: 2.54905  Sterimol/B2: 3.94663  Sterimol/B3: 4.33889
  Sterimol/B4: 5.62771  Sterimol/L: 14.9761 
 
 Surface and Volume Properties
  Accessible surface: 505.963  Positive charged surface: 235.211  Negative charged surface: 270.751  Volume: 278.5
  Hydrophobic surface: 389.842  Hydrophilic surface: 116.121
 
 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.