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NCID-ZINC01667549

 MMsINC code: MMs02303701
Type: Neutral
Formula: C6H4N2O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\[N+](=O)[O-]
InChI:   InChI=1/C6H4N2O5/c9-7(10)4-3-5-1-2-6(13-5)8(11)12/h1-4H/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.107 g/mol  logS: -3.24478  SlogP: 1.4352  Reactive groups: 1
 
 Topological Properties
  Globularity: 7.14623e-08  Sterimol/B1: 2.09702  Sterimol/B2: 2.09812  Sterimol/B3: 2.52817
  Sterimol/B4: 5.82881  Sterimol/L: 12.2598 
 
 Surface and Volume Properties
  Accessible surface: 349.427  Positive charged surface: 120.143  Negative charged surface: 229.284  Volume: 140.75
  Hydrophobic surface: 154.595  Hydrophilic surface: 194.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.