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PUBCHEM-ZINC02530645

 MMsINC code: MMs02894633
Type: Neutral
Formula: C21H13Br2ClN2O3
SMILES:   Brc1ccccc1C(=O)N\N=C\c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C21H13Br2ClN2O3/c22-15-7-10-19(29-21(28)13-5-8-16(24)9-6-13)14(11-15)12-25-26-20(27)17-3-1-2-4-18(17)23/h1-12H,(H,26,27)/b25-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.607 g/mol  logS: -8.56728  SlogP: 5.8481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559335  Sterimol/B1: 2.5238  Sterimol/B2: 3.68361  Sterimol/B3: 3.80408
  Sterimol/B4: 10.6446  Sterimol/L: 17.1793 
 
 Surface and Volume Properties
  Accessible surface: 650.296  Positive charged surface: 270.012  Negative charged surface: 380.284  Volume: 397.625
  Hydrophobic surface: 586.146  Hydrophilic surface: 64.15
 
 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.