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AURORAFEINCHEMIE-ZINC05965946

 MMsINC code: MMs00476654
Type: Neutral
Formula: C5H6N2O3
SMILES:   O=C1N(C)C(=O)N(C)C1=O
InChI:   InChI=1/C5H6N2O3/c1-6-3(8)4(9)7(2)5(6)10/h1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.5823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.114 g/mol  logS: -0.31581  SlogP: -0.9632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046171  Sterimol/B1: 2.37461  Sterimol/B2: 2.37592  Sterimol/B3: 3.21297
  Sterimol/B4: 4.51712  Sterimol/L: 9.32954 
 
 Surface and Volume Properties
  Accessible surface: 298.799  Positive charged surface: 204.566  Negative charged surface: 94.2336  Volume: 118.375
  Hydrophobic surface: 160.616  Hydrophilic surface: 138.183
 
 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.