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PUBCHEM-ZINC05885087

 MMsINC code: MMs03428476
Type: Neutral
Formula: C15H12BrClN2O2
SMILES:   Brc1cc(ccc1)/C(=N/NC(=O)c1cc(Cl)ccc1O)/C
InChI:   InChI=1/C15H12BrClN2O2/c1-9(10-3-2-4-11(16)7-10)18-19-15(21)13-8-12(17)5-6-14(13)20/h2-8,20H,1H3,(H,19,21)/b18-9-

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Potential Energy
Epot(MMFF94)=101.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.63 g/mol  logS: -5.30704  SlogP: 3.9621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420237  Sterimol/B1: 2.42903  Sterimol/B2: 3.22757  Sterimol/B3: 3.48387
  Sterimol/B4: 8.14017  Sterimol/L: 14.8109 
 
 Surface and Volume Properties
  Accessible surface: 543.071  Positive charged surface: 223.127  Negative charged surface: 319.944  Volume: 291.25
  Hydrophobic surface: 445.576  Hydrophilic surface: 97.495
 
 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.