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PUBCHEM-ZINC06020565

 MMsINC code: MMs03495655
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC(CCCN(N=O)C)C
InChI:   InChI=1/C6H14N2O2/c1-6(9)4-3-5-8(2)7-10/h6,9H,3-5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: -0.31904  SlogP: 0.7606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938896  Sterimol/B1: 2.88821  Sterimol/B2: 3.08173  Sterimol/B3: 3.37388
  Sterimol/B4: 3.77532  Sterimol/L: 11.9021 
 
 Surface and Volume Properties
  Accessible surface: 360.811  Positive charged surface: 255.151  Negative charged surface: 105.66  Volume: 151.75
  Hydrophobic surface: 295.835  Hydrophilic surface: 64.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.