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PUBCHEM-ZINC05159802

 MMsINC code: MMs03215576
Type: Neutral
Formula: C3H6N2O3
SMILES:   O=C(N(O)C(=O)N)C
InChI:   InChI=1/C3H6N2O3/c1-2(6)5(8)3(4)7/h8H,1H3,(H2,4,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.092 g/mol  logS: 0.09162  SlogP: -0.6972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284755  Sterimol/B1: 2.02765  Sterimol/B2: 2.50985  Sterimol/B3: 3.08299
  Sterimol/B4: 3.75918  Sterimol/L: 9.18291 
 
 Surface and Volume Properties
  Accessible surface: 266.942  Positive charged surface: 157.544  Negative charged surface: 109.398  Volume: 96.375
  Hydrophobic surface: 83.889  Hydrophilic surface: 183.053
 
 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.