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OAKWOOD-ZINC02527916

 MMsINC code: MMs02544352
Type: Neutral
Formula: C4H4N2O2
SMILES:   O=[N+]([O-])c1cc[nH]c1
InChI:   InChI=1/C4H4N2O2/c7-6(8)4-1-2-5-3-4/h1-3,5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.088 g/mol  logS: -0.61833  SlogP: 0.9229  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.00327e-07  Sterimol/B1: 2.09707  Sterimol/B2: 2.09755  Sterimol/B3: 2.52568
  Sterimol/B4: 4.72128  Sterimol/L: 8.45196 
 
 Surface and Volume Properties
  Accessible surface: 262.583  Positive charged surface: 105.893  Negative charged surface: 156.69  Volume: 93
  Hydrophobic surface: 93.7572  Hydrophilic surface: 168.8258
 
 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.