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ACROSORGANICS-ZINC03875684

 MMsINC code: MMs00016246
Type: Neutral
Formula: C6H4N2O4
SMILES:   O=[N+]([O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0493 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: 2.40589e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09875  Sterimol/B3: 2.42005
  Sterimol/B4: 4.81475  Sterimol/L: 10.5637 
 
 Surface and Volume Properties
  Accessible surface: 316.927  Positive charged surface: 94.1644  Negative charged surface: 222.762  Volume: 126.375
  Hydrophobic surface: 151.188  Hydrophilic surface: 165.739
 
 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.