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ENAMINE-ZINC04218260

 MMsINC code: MMs01535170
Type: Neutral
Formula: C6H8N2O3
SMILES:   O=C1N(CCC)C(=O)NC1=O
InChI:   InChI=1/C6H8N2O3/c1-2-3-8-5(10)4(9)7-6(8)11/h2-3H2,1H3,(H,7,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.3023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.141 g/mol  logS: -0.95078  SlogP: -0.5252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894457  Sterimol/B1: 2.46367  Sterimol/B2: 2.9683  Sterimol/B3: 3.96478
  Sterimol/B4: 4.01824  Sterimol/L: 10.7029 
 
 Surface and Volume Properties
  Accessible surface: 323.596  Positive charged surface: 191.4  Negative charged surface: 132.197  Volume: 133.875
  Hydrophobic surface: 123.61  Hydrophilic surface: 199.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.