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CHEMBLOCK-ZINC01682591

 MMsINC code: MMs00528603
Type: Neutral
Formula: C6H4N2O5
SMILES:   OC(=O)c1c[n+]([O-])ccc1[N+](=O)[O-]
InChI:   InChI=1/C6H4N2O5/c9-6(10)4-3-7(11)2-1-5(4)8(12)13/h1-3H,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.107 g/mol  logS: -1.21966  SlogP: -0.0736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195442  Sterimol/B1: 2.56578  Sterimol/B2: 2.59822  Sterimol/B3: 3.82114
  Sterimol/B4: 5.2988  Sterimol/L: 9.54394 
 
 Surface and Volume Properties
  Accessible surface: 326.975  Positive charged surface: 118.084  Negative charged surface: 208.892  Volume: 136.375
  Hydrophobic surface: 122.177  Hydrophilic surface: 204.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00528604
CHEMBLOCK-ZINC01682591