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PUBCHEM-ZINC06092431

 MMsINC code: MMs03538538
Type: Neutral
Formula: C6H6N2O3
SMILES:   ON(O)c1cc(N=O)ccc1
InChI:   InChI=1/C6H6N2O3/c9-7-5-2-1-3-6(4-5)8(10)11/h1-4,10-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.125 g/mol  logS: -1.16948  SlogP: 1.6693  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.71158e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0989  Sterimol/B3: 2.49868
  Sterimol/B4: 5.48466  Sterimol/L: 10.5763 
 
 Surface and Volume Properties
  Accessible surface: 315.391  Positive charged surface: 138.275  Negative charged surface: 177.116  Volume: 131.375
  Hydrophobic surface: 212.021  Hydrophilic surface: 103.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.