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PUBCHEM-ZINC04764181

 MMsINC code: MMs03168094
Type: Ionized
Formula: C9H20N3O3+
SMILES:   OCC(NC(=O)C([NH3+])C(CC)C)C(=O)N
InChI:   InChI=1/C9H19N3O3/c1-3-5(2)7(10)9(15)12-6(4-13)8(11)14/h5-7,13H,3-4,10H2,1-2H3,(H2,11,14)(H,12,15)/p+1/t5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=36.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.277 g/mol  logS: -0.75207  SlogP: -2.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093836  Sterimol/B1: 2.98545  Sterimol/B2: 3.04166  Sterimol/B3: 3.40729
  Sterimol/B4: 5.1526  Sterimol/L: 13.2112 
 
 Surface and Volume Properties
  Accessible surface: 447.058  Positive charged surface: 333.134  Negative charged surface: 113.924  Volume: 218.125
  Hydrophobic surface: 194.66  Hydrophilic surface: 252.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs03168093
PUBCHEM-ZINC04764181