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PUBCHEM-ZINC02532159

 MMsINC code: MMs02895676
Type: Neutral
Formula: C22H16Br2N2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(Br)ccc2)c(OC(=O)c2ccccc2C)cc1
InChI:   InChI=1/C22H16Br2N2O3/c1-14-5-2-3-8-19(14)22(28)29-20-10-9-18(24)12-16(20)13-25-26-21(27)15-6-4-7-17(23)11-15/h2-13H,1H3,(H,26,27)/b25-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.189 g/mol  logS: -8.30691  SlogP: 5.50312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119544  Sterimol/B1: 2.07841  Sterimol/B2: 3.77471  Sterimol/B3: 6.43445
  Sterimol/B4: 9.03531  Sterimol/L: 17.1281 
 
 Surface and Volume Properties
  Accessible surface: 690.428  Positive charged surface: 302.527  Negative charged surface: 387.901  Volume: 402.5
  Hydrophobic surface: 631.274  Hydrophilic surface: 59.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.