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PUBCHEM-ZINC06374905

 MMsINC code: MMs03691519
Type: Neutral
Formula: C6H12N2O3
SMILES:   OC(=O)C(N(C)C)CC(=O)N
InChI:   InChI=1/C6H12N2O3/c1-8(2)4(6(10)11)3-5(7)9/h4H,3H2,1-2H3,(H2,7,9)(H,10,11)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: 0.35525  SlogP: -1.1234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236908  Sterimol/B1: 2.54645  Sterimol/B2: 2.64926  Sterimol/B3: 4.00122
  Sterimol/B4: 5.73192  Sterimol/L: 9.61424 
 
 Surface and Volume Properties
  Accessible surface: 339.165  Positive charged surface: 264.255  Negative charged surface: 74.9101  Volume: 147
  Hydrophobic surface: 159.626  Hydrophilic surface: 179.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.