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PUBCHEM-ZINC05134258

 MMsINC code: MMs03209216
Type: Neutral
Formula: C3H4N2O3
SMILES:   O1CCN(N=O)C1=O
InChI:   InChI=1/C3H4N2O3/c6-3-5(4-7)1-2-8-3/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.076 g/mol  logS: -0.42212  SlogP: 0.12  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110791  Sterimol/B1: 2.19145  Sterimol/B2: 2.38064  Sterimol/B3: 2.38147
  Sterimol/B4: 4.3761  Sterimol/L: 8.29297 
 
 Surface and Volume Properties
  Accessible surface: 250.075  Positive charged surface: 137.548  Negative charged surface: 112.527  Volume: 88.375
  Hydrophobic surface: 179.989  Hydrophilic surface: 70.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.