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PUBCHEM-ZINC05670533

 MMsINC code: MMs03341836
Type: Neutral
Formula: C14H9BrCl2N2O2
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(Cl)c(Cl)cc2)c(O)cc1
InChI:   InChI=1/C14H9BrCl2N2O2/c15-10-2-4-13(20)9(5-10)7-18-19-14(21)8-1-3-11(16)12(17)6-8/h1-7,20H,(H,19,21)/b18-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.048 g/mol  logS: -5.73517  SlogP: 4.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0012663  Sterimol/B1: 2.12718  Sterimol/B2: 2.23112  Sterimol/B3: 2.52804
  Sterimol/B4: 6.39976  Sterimol/L: 18.2983 
 
 Surface and Volume Properties
  Accessible surface: 557.205  Positive charged surface: 203.661  Negative charged surface: 353.545  Volume: 288.125
  Hydrophobic surface: 455.776  Hydrophilic surface: 101.429
 
 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.