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PUBCHEM-ZINC05502114

 MMsINC code: MMs03289310
Type: Neutral
Formula: C4H8N2O3
SMILES:   OC(CC(=O)N)C(=O)N
InChI:   InChI=1/C4H8N2O3/c5-3(8)1-2(7)4(6)9/h2,7H,1H2,(H2,5,8)(H2,6,9)/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.119 g/mol  logS: 0.17296  SlogP: -2.292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118053  Sterimol/B1: 2.55046  Sterimol/B2: 2.75596  Sterimol/B3: 3.26105
  Sterimol/B4: 4.00058  Sterimol/L: 9.71034 
 
 Surface and Volume Properties
  Accessible surface: 296.051  Positive charged surface: 195  Negative charged surface: 101.051  Volume: 113.625
  Hydrophobic surface: 44.162  Hydrophilic surface: 251.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.