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PUBCHEM-ZINC01926037

 MMsINC code: MMs02830772
Type: Neutral
Formula: C28H16BrN3O4
SMILES:   Brc1cc2C=C(C(=O)Nc3ncnc4oc(c(c34)-c3ccccc3)-c3ccccc3)C(Oc2cc
1)=O
InChI:   InChI=1/C28H16BrN3O4/c29-19-11-12-21-18(13-19)14-20(28(34)35-21)26(33)32-25-23-22(16-7-3-1-4-8-16)24(17-9-5-2-6-10-17)36-27(23)31-15-30-25/h1-15H,(H,30,31,32,33)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.357 g/mol  logS: -12.1129  SlogP: 6.2604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326441  Sterimol/B1: 2.47398  Sterimol/B2: 3.45969  Sterimol/B3: 3.58336
  Sterimol/B4: 10.289  Sterimol/L: 20.902 
 
 Surface and Volume Properties
  Accessible surface: 731.401  Positive charged surface: 388.364  Negative charged surface: 338.32  Volume: 447.625
  Hydrophobic surface: 582.759  Hydrophilic surface: 148.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.