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PUBCHEM-ZINC06591236

 MMsINC code: MMs03810253
Type: Neutral
Formula: C4H4N2O3
SMILES:   O=C1NC(=O)N(O)C=C1
InChI:   InChI=1/C4H4N2O3/c7-3-1-2-6(9)4(8)5-3/h1-2,9H,(H,5,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.97471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.087 g/mol  logS: -0.21644  SlogP: -0.5589  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.47687e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09719  Sterimol/B3: 2.86227
  Sterimol/B4: 4.55397  Sterimol/L: 8.81585 
 
 Surface and Volume Properties
  Accessible surface: 260.518  Positive charged surface: 126.321  Negative charged surface: 134.197  Volume: 99.75
  Hydrophobic surface: 83.4501  Hydrophilic surface: 177.0679
 
 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.