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PUBCHEM-ZINC05543114

 MMsINC code: MMs03302656
Type: Neutral
Formula: C16H16N6O6
SMILES:   O1C(CO)C(O)CC1n1c2N=NN(Cc3ccccc3[N+](=O)[O-])C(=O)c2nc1
InChI:   InChI=1/C16H16N6O6/c23-7-12-11(24)5-13(28-12)20-8-17-14-15(20)18-19-21(16(14)25)6-9-3-1-2-4-10(9)22(26)27/h1-4,8,11-13,23-24H,5-7H2/t11-,12+,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.34 g/mol  logS: -3.24416  SlogP: 1.4486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751743  Sterimol/B1: 2.36634  Sterimol/B2: 4.51695  Sterimol/B3: 4.63424
  Sterimol/B4: 6.03217  Sterimol/L: 17.0037 
 
 Surface and Volume Properties
  Accessible surface: 601.049  Positive charged surface: 355.124  Negative charged surface: 245.925  Volume: 321
  Hydrophobic surface: 369.311  Hydrophilic surface: 231.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.