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PUBCHEM-ZINC02895168

 MMsINC code: MMs02955609
Type: Neutral
Formula: C24H16Br2N2O2
SMILES:   Brc1cc(\C=N\c2c3c(ccc2)c(\N=C\c2cc(Br)ccc2O)ccc3)c(O)cc1
InChI:   InChI=1/C24H16Br2N2O2/c25-17-7-9-23(29)15(11-17)13-27-21-5-1-3-19-20(21)4-2-6-22(19)28-14-16-12-18(26)8-10-24(16)30/h1-14,29-30H/b27-13+,28-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.212 g/mol  logS: -8.56912  SlogP: 7.2772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429305  Sterimol/B1: 2.54551  Sterimol/B2: 3.16196  Sterimol/B3: 5.08461
  Sterimol/B4: 7.55061  Sterimol/L: 21.8874 
 
 Surface and Volume Properties
  Accessible surface: 728.76  Positive charged surface: 326.609  Negative charged surface: 391.336  Volume: 415.625
  Hydrophobic surface: 638.636  Hydrophilic surface: 90.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.