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IBS-ZINC04428014

 MMsINC code: MMs01886103
Type: Neutral
Formula: C16H10N4O6
SMILES:   OC(=O)c1ccccc1Nc1c2ncccc2c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C16H10N4O6/c21-16(22)9-4-1-2-6-11(9)18-15-13(20(25)26)8-12(19(23)24)10-5-3-7-17-14(10)15/h1-8,18H,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.278 g/mol  logS: -5.1436  SlogP: 3.493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214032  Sterimol/B1: 4.2209  Sterimol/B2: 4.72237  Sterimol/B3: 5.05999
  Sterimol/B4: 6.34767  Sterimol/L: 13.5068 
 
 Surface and Volume Properties
  Accessible surface: 506.504  Positive charged surface: 244.12  Negative charged surface: 257.783  Volume: 284.75
  Hydrophobic surface: 278.114  Hydrophilic surface: 228.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01886104
IBS-ZINC04428014