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PUBCHEM-ZINC05133256

 MMsINC code: MMs03208169
Type: Neutral
Formula: C3H4N2O3
SMILES:   O=C1N(O)C(=O)NC1
InChI:   InChI=1/C3H4N2O3/c6-2-1-4-3(7)5(2)8/h8H,1H2,(H,4,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.076 g/mol  logS: 0.05613  SlogP: -1.0726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566381  Sterimol/B1: 2.3807  Sterimol/B2: 2.3824  Sterimol/B3: 3.85427
  Sterimol/B4: 3.89808  Sterimol/L: 7.66509 
 
 Surface and Volume Properties
  Accessible surface: 251.516  Positive charged surface: 149.384  Negative charged surface: 102.132  Volume: 88
  Hydrophobic surface: 44.5191  Hydrophilic surface: 206.9969
 
 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.