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PUBCHEM-ZINC06157802

 MMsINC code: MMs03568825
Type: Neutral
Formula: C15H11BrCl2N2O2
SMILES:   Brc1ccccc1C(=O)N\N=C(/C)\c1cc(Cl)cc(Cl)c1O
InChI:   InChI=1/C15H11BrCl2N2O2/c1-8(11-6-9(17)7-13(18)14(11)21)19-20-15(22)10-4-2-3-5-12(10)16/h2-7,21H,1H3,(H,20,22)/b19-8-

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Potential Energy
Epot(MMFF94)=107.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.075 g/mol  logS: -6.04133  SlogP: 4.6155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923862  Sterimol/B1: 2.60613  Sterimol/B2: 3.95341  Sterimol/B3: 4.59284
  Sterimol/B4: 7.69441  Sterimol/L: 13.8558 
 
 Surface and Volume Properties
  Accessible surface: 558.664  Positive charged surface: 208.441  Negative charged surface: 350.223  Volume: 303.875
  Hydrophobic surface: 481.656  Hydrophilic surface: 77.008
 
 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.