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ASINEX-ZINC02598902

 MMsINC code: MMs00275667
Type: Neutral
Formula: C9H16N2O3
SMILES:   O=C1NCCN(C(C(O)=O)C)C1(C)C
InChI:   InChI=1/C9H16N2O3/c1-6(7(12)13)11-5-4-10-8(14)9(11,2)3/h6H,4-5H2,1-3H3,(H,10,14)(H,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=98.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.78731  SlogP: -0.3301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359684  Sterimol/B1: 2.10534  Sterimol/B2: 4.20242  Sterimol/B3: 4.41686
  Sterimol/B4: 5.04761  Sterimol/L: 10.6638 
 
 Surface and Volume Properties
  Accessible surface: 372.673  Positive charged surface: 254.333  Negative charged surface: 118.339  Volume: 187.25
  Hydrophobic surface: 178.629  Hydrophilic surface: 194.044
 
 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.