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ALFAAESAR-ZINC00114121

 MMsINC code: MMs00019656
Type: Neutral
Formula: C5H6N2O3
SMILES:   O=C1NC(=O)NC=C1CO
InChI:   InChI=1/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.2054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.114 g/mol  logS: -0.2201  SlogP: -1.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244107  Sterimol/B1: 2.37473  Sterimol/B2: 2.37539  Sterimol/B3: 2.41002
  Sterimol/B4: 5.2385  Sterimol/L: 10.0792 
 
 Surface and Volume Properties
  Accessible surface: 288.025  Positive charged surface: 177.898  Negative charged surface: 110.127  Volume: 117
  Hydrophobic surface: 79.3121  Hydrophilic surface: 208.7129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.