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PUBCHEM-ZINC04202652

 MMsINC code: MMs03098955
Type: Neutral
Formula: C9H16N2O3
SMILES:   O=C1NCCC1NC(OC(C)(C)C)=O
InChI:   InChI=1/C9H16N2O3/c1-9(2,3)14-8(13)11-6-4-5-10-7(6)12/h6H,4-5H2,1-3H3,(H,10,12)(H,11,13)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -1.34474  SlogP: 0.3996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890307  Sterimol/B1: 2.48666  Sterimol/B2: 3.22982  Sterimol/B3: 3.64906
  Sterimol/B4: 4.90608  Sterimol/L: 12.9596 
 
 Surface and Volume Properties
  Accessible surface: 417.705  Positive charged surface: 304.436  Negative charged surface: 113.27  Volume: 195.5
  Hydrophobic surface: 247  Hydrophilic surface: 170.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.