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NANOSIN-ZINC04738193

 MMsINC code: MMs02210467
Type: Neutral
Formula: C24H17N3O4
SMILES:   Oc1c(cccc1[N+](=O)[O-])\C=N\c1cc(ccc1)C(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C24H17N3O4/c28-23-18(9-5-13-22(23)27(30)31)15-25-19-10-3-8-17(14-19)24(29)26-21-12-4-7-16-6-1-2-11-20(16)21/h1-15,28H,(H,26,29)/b25-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.417 g/mol  logS: -7.58577  SlogP: 5.4565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179718  Sterimol/B1: 2.45824  Sterimol/B2: 4.15331  Sterimol/B3: 4.18327
  Sterimol/B4: 6.33594  Sterimol/L: 20.6947 
 
 Surface and Volume Properties
  Accessible surface: 677.364  Positive charged surface: 333.599  Negative charged surface: 333.407  Volume: 376.625
  Hydrophobic surface: 529.678  Hydrophilic surface: 147.686
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.