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ACROSORGANICS-ZINC01683353

 MMsINC code: MMs00010827
Type: Neutral
Formula: C6H4N2O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.108 g/mol  logS: -2.96534  SlogP: 1.503  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.87416e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09861  Sterimol/B3: 2.56441
  Sterimol/B4: 5.84174  Sterimol/L: 10.6873 
 
 Surface and Volume Properties
  Accessible surface: 317.383  Positive charged surface: 92.8401  Negative charged surface: 224.542  Volume: 127.375
  Hydrophobic surface: 150.992  Hydrophilic surface: 166.391
 
 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.