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CHEMBLOCK-ZINC04342427

 MMsINC code: MMs00547376
Type: Neutral
Formula: C2H4N2O3
SMILES:   O=C(N)C[N+](=O)[O-]
InChI:   InChI=1/C2H4N2O3/c3-2(5)1-4(6)7/h1H2,(H2,3,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.46719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.065 g/mol  logS: -0.62981  SlogP: -1.2516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0834812  Sterimol/B1: 2.24552  Sterimol/B2: 2.46214  Sterimol/B3: 2.56207
  Sterimol/B4: 3.8964  Sterimol/L: 8.44459 
 
 Surface and Volume Properties
  Accessible surface: 235.961  Positive charged surface: 118.004  Negative charged surface: 117.958  Volume: 78.125
  Hydrophobic surface: 46.17  Hydrophilic surface: 189.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.