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CHEMSTAR-ZINC04142034

 MMsINC code: MMs01108504
Type: Neutral
Formula: C26H18BrN5O4
SMILES:   Brc1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(OCC(=O)Nc2cc([N+](=O)[
O-])ccc2)cc1
InChI:   InChI=1/C26H18BrN5O4/c27-18-8-4-17(5-9-18)24-13-22(23(14-28)26(29)31-24)16-6-10-21(11-7-16)36-15-25(33)30-19-2-1-3-20(12-19)32(34)35/h1-13H,15H2,(H2,29,31)(H,30,33)

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Potential Energy
Epot(MMFF94)=147.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.365 g/mol  logS: -9.2588  SlogP: 5.55768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0098409  Sterimol/B1: 2.80996  Sterimol/B2: 3.26133  Sterimol/B3: 5.40193
  Sterimol/B4: 8.42388  Sterimol/L: 23.7707 
 
 Surface and Volume Properties
  Accessible surface: 811.779  Positive charged surface: 360.862  Negative charged surface: 439.794  Volume: 452.5
  Hydrophobic surface: 537.685  Hydrophilic surface: 274.094
 
 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.