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ASINEX-ZINC02561109

 MMsINC code: MMs00274826
Type: Ionized
Formula: C9H20N3O3+
SMILES:   OCC([NH3+])C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C9H19N3O3/c1-5(2)3-7(8(11)14)12-9(15)6(10)4-13/h5-7,13H,3-4,10H2,1-2H3,(H2,11,14)(H,12,15)/p+1/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=28.5717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.277 g/mol  logS: -1.06552  SlogP: -2.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138541  Sterimol/B1: 2.54428  Sterimol/B2: 2.554  Sterimol/B3: 4.50783
  Sterimol/B4: 7.35592  Sterimol/L: 12.0112 
 
 Surface and Volume Properties
  Accessible surface: 449.823  Positive charged surface: 348.307  Negative charged surface: 101.517  Volume: 218.125
  Hydrophobic surface: 188.549  Hydrophilic surface: 261.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00274825
ASINEX-ZINC02561109