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NCID-ZINC01599700

 MMsINC code: MMs02252961
Type: Ionized
Formula: C6H14N3O3+
SMILES:   O=C(NCC[NH3+])CC([NH3+])C(=O)[O-]
InChI:   InChI=1/C6H13N3O3/c7-1-2-9-5(10)3-4(8)6(11)12/h4H,1-3,7-8H2,(H,9,10)(H,11,12)/p+1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=7.36019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.196 g/mol  logS: 0.76474  SlogP: -4.905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613838  Sterimol/B1: 2.32226  Sterimol/B2: 3.32504  Sterimol/B3: 3.52963
  Sterimol/B4: 3.66758  Sterimol/L: 12.6477 
 
 Surface and Volume Properties
  Accessible surface: 383.111  Positive charged surface: 296.35  Negative charged surface: 86.7608  Volume: 163.875
  Hydrophobic surface: 124.131  Hydrophilic surface: 258.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  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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Parent related molecule:


MMs02252960
NCID-ZINC01599700