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PUBCHEM-ZINC04202956

 MMsINC code: MMs03099225
Type: Neutral
Formula: C8H14N2O3
SMILES:   O=C1NCN(C1)C(OC(C)(C)C)=O
InChI:   InChI=1/C8H14N2O3/c1-8(2,3)13-7(12)10-4-6(11)9-5-10/h4-5H2,1-3H3,(H,9,11)

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Potential Energy
Epot(MMFF94)=6.99049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.211 g/mol  logS: -0.74248  SlogP: 0.3108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115534  Sterimol/B1: 2.37602  Sterimol/B2: 2.65296  Sterimol/B3: 4.16186
  Sterimol/B4: 4.87321  Sterimol/L: 12.3134 
 
 Surface and Volume Properties
  Accessible surface: 393.226  Positive charged surface: 280.991  Negative charged surface: 112.235  Volume: 179.125
  Hydrophobic surface: 211.936  Hydrophilic surface: 181.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.