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NCID-ZINC01582587

 MMsINC code: MMs02239618
Type: Neutral
Formula: C6H6N2O3
SMILES:   Oc1ccc[n+]([O-])c1C(=O)N
InChI:   InChI=1/C6H6N2O3/c7-6(10)5-4(9)2-1-3-8(5)11/h1-3,9H,(H2,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.125 g/mol  logS: -0.50312  SlogP: -0.8755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919698  Sterimol/B1: 2.6303  Sterimol/B2: 3.50499  Sterimol/B3: 4.1195
  Sterimol/B4: 4.2286  Sterimol/L: 9.81435 
 
 Surface and Volume Properties
  Accessible surface: 313.413  Positive charged surface: 159.332  Negative charged surface: 154.082  Volume: 128.375
  Hydrophobic surface: 132.605  Hydrophilic surface: 180.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.