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CHEMBLOCK-ZINC04155776

 MMsINC code: MMs00544293
Type: Neutral
Formula: C22H15N3O3
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C22H15N3O3/c26-22(23-16-10-12-17(13-11-16)25(27)28)19-14-21(15-6-2-1-3-7-15)24-20-9-5-4-8-18(19)20/h1-14H,(H,23,26)

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Potential Energy
Epot(MMFF94)=131.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.38 g/mol  logS: -7.12882  SlogP: 5.0623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108218  Sterimol/B1: 2.58443  Sterimol/B2: 2.63336  Sterimol/B3: 2.87995
  Sterimol/B4: 10.5765  Sterimol/L: 17.9816 
 
 Surface and Volume Properties
  Accessible surface: 621.494  Positive charged surface: 279.533  Negative charged surface: 330.889  Volume: 339.75
  Hydrophobic surface: 490.736  Hydrophilic surface: 130.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.