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CHEMBRIDGE-ZINC02368128

 MMsINC code: MMs00708404
Type: Neutral
Formula: C17H13N3O6
SMILES:   Oc1ccccc1NC(=O)CCN1C(=O)c2c(ccc([N+](=O)[O-])c2)C1=O
InChI:   InChI=1/C17H13N3O6/c21-14-4-2-1-3-13(14)18-15(22)7-8-19-16(23)11-6-5-10(20(25)26)9-12(11)17(19)24/h1-6,9,21H,7-8H2,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.306 g/mol  logS: -4.24136  SlogP: 1.9252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368669  Sterimol/B1: 2.64668  Sterimol/B2: 3.13487  Sterimol/B3: 3.98975
  Sterimol/B4: 5.46148  Sterimol/L: 19.7971 
 
 Surface and Volume Properties
  Accessible surface: 583.618  Positive charged surface: 295.608  Negative charged surface: 288.01  Volume: 298.875
  Hydrophobic surface: 340.214  Hydrophilic surface: 243.404
 
 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: 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.