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MAYBRIDGE-ZINC04336514

 MMsINC code: MMs02168700
Type: Neutral
Formula: C4H6N2O6
SMILES:   OC(=O)CN([N+](=O)[O-])CC(O)=O
InChI:   InChI=1/C4H6N2O6/c7-3(8)1-5(6(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.1 g/mol  logS: -0.1158  SlogP: -1.3507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161242  Sterimol/B1: 2.3734  Sterimol/B2: 2.69004  Sterimol/B3: 3.81113
  Sterimol/B4: 4.55338  Sterimol/L: 10.6362 
 
 Surface and Volume Properties
  Accessible surface: 326.823  Positive charged surface: 160.965  Negative charged surface: 165.858  Volume: 129.5
  Hydrophobic surface: 68.2185  Hydrophilic surface: 258.6045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02168701
MAYBRIDGE-ZINC04336514