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PUBCHEM-ZINC05965849

 MMsINC code: MMs03465847
Type: Neutral
Formula: C8H8N2O3
SMILES:   OC(=O)c1ccc(N(N=O)C)cc1
InChI:   InChI=1/C8H8N2O3/c1-10(9-13)7-4-2-6(3-5-7)8(11)12/h2-5H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -1.58409  SlogP: 1.5024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102587  Sterimol/B1: 2.09611  Sterimol/B2: 2.51285  Sterimol/B3: 2.53046
  Sterimol/B4: 4.81065  Sterimol/L: 12.1106 
 
 Surface and Volume Properties
  Accessible surface: 354.879  Positive charged surface: 189.983  Negative charged surface: 164.896  Volume: 159.5
  Hydrophobic surface: 258.245  Hydrophilic surface: 96.634
 
 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


MMs03465848
PUBCHEM-ZINC05965849