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PUBCHEM-ZINC06240009

 MMsINC code: MMs03631717
Type: Neutral
Formula: C22H16BrN3O3
SMILES:   Brc1ccc(cc1[N+](=O)[O-])-c1[nH]c(c(n1)-c1ccccc1)-c1ccc(OC)cc
1
InChI:   InChI=1/C22H16BrN3O3/c1-29-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)24-22(25-21)16-9-12-18(23)19(13-16)26(27)28/h2-13H,1H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.292 g/mol  logS: -9.39612  SlogP: 6.09  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322545  Sterimol/B1: 2.52174  Sterimol/B2: 3.06186  Sterimol/B3: 3.80569
  Sterimol/B4: 8.65095  Sterimol/L: 18.85 
 
 Surface and Volume Properties
  Accessible surface: 663.567  Positive charged surface: 331.468  Negative charged surface: 332.099  Volume: 373.5
  Hydrophobic surface: 561.921  Hydrophilic surface: 101.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.