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PUBCHEM-ZINC05829624

 MMsINC code: MMs03404681
Type: Ionized
Formula: C6H18N3O2+
SMILES:   [O-]C(C[NH2+]CC([O-])C[NH3+])C[NH3+]
InChI:   InChI=1/C6H15N3O2/c7-1-5(10)3-9-4-6(11)2-8/h5-6,9H,1-4,7-8H2/q-2/p+3/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-55.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.229 g/mol  logS: 1.59501  SlogP: -4.3682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588581  Sterimol/B1: 2.60129  Sterimol/B2: 2.67856  Sterimol/B3: 3.3919
  Sterimol/B4: 3.50389  Sterimol/L: 13.3765 
 
 Surface and Volume Properties
  Accessible surface: 390.532  Positive charged surface: 342.448  Negative charged surface: 48.0835  Volume: 165.625
  Hydrophobic surface: 174.684  Hydrophilic surface: 215.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 3
  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:


MMs03404680
PUBCHEM-ZINC05829624