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PUBCHEM-ZINC05419868

 MMsINC code: MMs03263503
Type: Neutral
Formula: C4H6N2O3
SMILES:   O=C1NC(=O)N(O)CC1
InChI:   InChI=1/C4H6N2O3/c7-3-1-2-6(9)4(8)5-3/h9H,1-2H2,(H,5,7,8)

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Potential Energy
Epot(MMFF94)=-1.43015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.103 g/mol  logS: 0.17421  SlogP: -0.6825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118284  Sterimol/B1: 2.56404  Sterimol/B2: 2.96864  Sterimol/B3: 3.22673
  Sterimol/B4: 4.52418  Sterimol/L: 8.6804 
 
 Surface and Volume Properties
  Accessible surface: 273.353  Positive charged surface: 169.637  Negative charged surface: 103.716  Volume: 102.375
  Hydrophobic surface: 96.8629  Hydrophilic surface: 176.4901
 
 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.