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ENAMINE-ZINC05603574

 MMsINC code: MMs01626863
Type: Neutral
Formula: C6H6N2O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=[N+](/[O-])\C
InChI:   InChI=1/C6H6N2O4/c1-7(9)4-5-2-3-6(12-5)8(10)11/h2-4H,1H3/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.124 g/mol  logS: -2.67211  SlogP: 0.7468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257096  Sterimol/B1: 2.2796  Sterimol/B2: 2.50158  Sterimol/B3: 3.04955
  Sterimol/B4: 5.56189  Sterimol/L: 11.3563 
 
 Surface and Volume Properties
  Accessible surface: 337.461  Positive charged surface: 151.57  Negative charged surface: 185.891  Volume: 138.5
  Hydrophobic surface: 192.913  Hydrophilic surface: 144.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.