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KEYORGANICS-ZINC04106756

 MMsINC code: MMs02123592
Type: Neutral
Formula: C20H15N3O6
SMILES:   O(c1cc(ccc1C)C=O)c1ncnc(Oc2cc(ccc2C)C=O)c1[N+](=O)[O-]
InChI:   InChI=1/C20H15N3O6/c1-12-3-5-14(9-24)7-16(12)28-19-18(23(26)27)20(22-11-21-19)29-17-8-15(10-25)6-4-13(17)2/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.355 g/mol  logS: -5.59907  SlogP: 4.21124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0836941  Sterimol/B1: 2.32245  Sterimol/B2: 3.8655  Sterimol/B3: 5.37311
  Sterimol/B4: 7.36849  Sterimol/L: 17.5816 
 
 Surface and Volume Properties
  Accessible surface: 636.069  Positive charged surface: 352.187  Negative charged surface: 283.882  Volume: 345
  Hydrophobic surface: 401.315  Hydrophilic surface: 234.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.