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PUBCHEM-ZINC04507548

 MMsINC code: MMs03126694
Type: Ionized
Formula: C6H15N2O2+
SMILES:   O=C(NO)C([NH3+])CCCC
InChI:   InChI=1/C6H14N2O2/c1-2-3-4-5(7)6(9)8-10/h5,10H,2-4,7H2,1H3,(H,8,9)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=27.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: -0.89888  SlogP: -0.7075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743404  Sterimol/B1: 2.89302  Sterimol/B2: 3.01388  Sterimol/B3: 3.37067
  Sterimol/B4: 4.10802  Sterimol/L: 11.9841 
 
 Surface and Volume Properties
  Accessible surface: 361.202  Positive charged surface: 262.571  Negative charged surface: 98.6305  Volume: 153.25
  Hydrophobic surface: 164.058  Hydrophilic surface: 197.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03126693
PUBCHEM-ZINC04507548