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ASINEX-ZINC01926644

 MMsINC code: MMs00260076
Type: Neutral
Formula: C9H16N2O3
SMILES:   O=C1NCCN(C(C)C)C1CC(O)=O
InChI:   InChI=1/C9H16N2O3/c1-6(2)11-4-3-10-9(14)7(11)5-8(12)13/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=52.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.34202  SlogP: -0.3301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.375997  Sterimol/B1: 2.32478  Sterimol/B2: 3.29471  Sterimol/B3: 4.83782
  Sterimol/B4: 5.90691  Sterimol/L: 9.16441 
 
 Surface and Volume Properties
  Accessible surface: 381.759  Positive charged surface: 269.445  Negative charged surface: 112.314  Volume: 190.625
  Hydrophobic surface: 202.303  Hydrophilic surface: 179.456
 
 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.