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CHEMBRIDGE-ZINC01234935

 MMsINC code: MMs00693422
Type: Neutral
Formula: C24H16BrN3O5
SMILES:   Brc1cc(\C=N\c2ccc(\N=C/3\c4c(C(=O)\C\3=C(/O)\C)c([N+](=O)[O-
])ccc4)cc2)c(O)cc1
InChI:   InChI=1/C24H16BrN3O5/c1-13(29)21-23(18-3-2-4-19(28(32)33)22(18)24(21)31)27-17-8-6-16(7-9-17)26-12-14-11-15(25)5-10-20(14)30/h2-12,29-30H,1H3/b21-13+,26-12+,27-23+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.312 g/mol  logS: -7.70243  SlogP: 5.9626  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0257245  Sterimol/B1: 2.73978  Sterimol/B2: 3.27669  Sterimol/B3: 3.63488
  Sterimol/B4: 8.7277  Sterimol/L: 19.9438 
 
 Surface and Volume Properties
  Accessible surface: 715.889  Positive charged surface: 336.717  Negative charged surface: 379.172  Volume: 410.75
  Hydrophobic surface: 529.544  Hydrophilic surface: 186.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.