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PUBCHEM-ZINC05418314

 MMsINC code: MMs03262933
Type: Neutral
Formula: C15H12Br2N2O2
SMILES:   Brc1cc(cc(Br)c1O)\C=N\NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C15H12Br2N2O2/c1-9-3-2-4-11(5-9)15(21)19-18-8-10-6-12(16)14(20)13(17)7-10/h2-8,20H,1H3,(H,19,21)/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.081 g/mol  logS: -5.8309  SlogP: 3.98952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00315641  Sterimol/B1: 2.12354  Sterimol/B2: 2.5125  Sterimol/B3: 4.06193
  Sterimol/B4: 5.79998  Sterimol/L: 17.8986 
 
 Surface and Volume Properties
  Accessible surface: 583.729  Positive charged surface: 241.584  Negative charged surface: 342.145  Volume: 304.25
  Hydrophobic surface: 473.748  Hydrophilic surface: 109.981
 
 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.