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PUBCHEM-ZINC01083289

 MMsINC code: MMs02766254
Type: Neutral
Formula: C21H16Br2N2O3
SMILES:   Brc1cc(cc(Br)c1O)\C=N\NC(=O)C(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H16Br2N2O3/c22-17-11-14(12-18(23)19(17)26)13-24-25-20(27)21(28,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,26,28H,(H,25,27)/b24-13+

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Potential Energy
Epot(MMFF94)=141.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.178 g/mol  logS: -6.92234  SlogP: 4.6149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116635  Sterimol/B1: 2.28004  Sterimol/B2: 4.26604  Sterimol/B3: 4.32777
  Sterimol/B4: 9.20006  Sterimol/L: 17.0753 
 
 Surface and Volume Properties
  Accessible surface: 695.036  Positive charged surface: 298.341  Negative charged surface: 396.695  Volume: 386.375
  Hydrophobic surface: 579.456  Hydrophilic surface: 115.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.