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NCID-ZINC05104245

 MMsINC code: MMs02440587
Type: Neutral
Formula: C8H14N2O3
SMILES:   O=C1N(CC(O)=O)C(NC1C)(C)C
InChI:   InChI=1/C8H14N2O3/c1-5-7(13)10(4-6(11)12)8(2,3)9-5/h5,9H,4H2,1-3H3,(H,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=19.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.211 g/mol  logS: -0.60633  SlogP: -0.3726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255763  Sterimol/B1: 3.20989  Sterimol/B2: 3.43275  Sterimol/B3: 3.7356
  Sterimol/B4: 5.41662  Sterimol/L: 11.2171 
 
 Surface and Volume Properties
  Accessible surface: 371.167  Positive charged surface: 247  Negative charged surface: 124.167  Volume: 174.625
  Hydrophobic surface: 174.926  Hydrophilic surface: 196.241
 
 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


MMs02440588
NCID-ZINC05104245