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PUBCHEM-ZINC05649750

 MMsINC code: MMs03335826
Type: Neutral
Formula: C15H9BrCl2N2O
SMILES:   Brc1ccc2[nH]c(\C=N\c3ccccc3Cl)c(O)c2c1Cl
InChI:   InChI=1/C15H9BrCl2N2O/c16-8-5-6-11-13(14(8)18)15(21)12(20-11)7-19-10-4-2-1-3-9(10)17/h1-7,20-21H/b19-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.06 g/mol  logS: -5.94946  SlogP: 5.6934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304372  Sterimol/B1: 2.097  Sterimol/B2: 2.9733  Sterimol/B3: 4.45282
  Sterimol/B4: 5.97074  Sterimol/L: 17.0377 
 
 Surface and Volume Properties
  Accessible surface: 538.667  Positive charged surface: 215.97  Negative charged surface: 317.649  Volume: 289.25
  Hydrophobic surface: 467.34  Hydrophilic surface: 71.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.