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PUBCHEM-ZINC02794542

 MMsINC code: MMs02928323
Type: Neutral
Formula: C19H16N4O5
SMILES:   O1CCOc2c1cc(NC(=O)c1ccccc1Cn1ncc([N+](=O)[O-])c1)cc2
InChI:   InChI=1/C19H16N4O5/c24-19(21-14-5-6-17-18(9-14)28-8-7-27-17)16-4-2-1-3-13(16)11-22-12-15(10-20-22)23(25)26/h1-6,9-10,12H,7-8,11H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.36 g/mol  logS: -4.49265  SlogP: 3.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855391  Sterimol/B1: 2.89969  Sterimol/B2: 3.29941  Sterimol/B3: 4.45997
  Sterimol/B4: 9.86277  Sterimol/L: 16.0431 
 
 Surface and Volume Properties
  Accessible surface: 625.023  Positive charged surface: 381.101  Negative charged surface: 243.922  Volume: 333.5
  Hydrophobic surface: 473.762  Hydrophilic surface: 151.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.