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ACROSORGANICS-ZINC00047987

 MMsINC code: MMs00003033
Type: Neutral
Formula: C6H6N2O2
SMILES:   O=[N+]([O-])c1cc(N)ccc1
InChI:   InChI=1/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.126 g/mol  logS: -1.89599  SlogP: 1.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.31339e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09894  Sterimol/B3: 2.56475
  Sterimol/B4: 5.75612  Sterimol/L: 9.89526 
 
 Surface and Volume Properties
  Accessible surface: 301.386  Positive charged surface: 140.943  Negative charged surface: 160.443  Volume: 120.625
  Hydrophobic surface: 155.78  Hydrophilic surface: 145.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.