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PUBCHEM-ZINC06037795

 MMsINC code: MMs03507868
Type: Neutral
Formula: C4H6N2O3
SMILES:   O1C(CN(N=O)C1=O)C
InChI:   InChI=1/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.103 g/mol  logS: -0.74933  SlogP: 0.5085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155291  Sterimol/B1: 2.48396  Sterimol/B2: 3.37233  Sterimol/B3: 3.41449
  Sterimol/B4: 3.50343  Sterimol/L: 9.40781 
 
 Surface and Volume Properties
  Accessible surface: 277.929  Positive charged surface: 145.416  Negative charged surface: 132.512  Volume: 106.75
  Hydrophobic surface: 186.46  Hydrophilic surface: 91.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.