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PUBCHEM-ZINC05943782

 MMsINC code: MMs03455131
Type: Neutral
Formula: C14H9BrCl2N2O2
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Cl)c(Cl)cc2)c(O)cc1
InChI:   InChI=1/C14H9BrCl2N2O2/c15-9-2-4-13(20)10(6-9)14(21)19-18-7-8-1-3-11(16)12(17)5-8/h1-7,20H,(H,19,21)/b18-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.259 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: 0.00118258  Sterimol/B1: 2.17973  Sterimol/B2: 2.23418  Sterimol/B3: 4.08869
  Sterimol/B4: 6.41689  Sterimol/L: 17.656 
 
 Surface and Volume Properties
  Accessible surface: 562.01  Positive charged surface: 204.867  Negative charged surface: 357.142  Volume: 290
  Hydrophobic surface: 450.668  Hydrophilic surface: 111.342
 
 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.