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PUBCHEM-ZINC02047055

 MMsINC code: MMs02865240
Type: Ionized
Formula: C6H17N2O2+
SMILES:   OC(NO)C([NH3+])CC(C)C
InChI:   InChI=1/C6H16N2O2/c1-4(2)3-5(7)6(9)8-10/h4-6,8-10H,3,7H2,1-2H3/p+1/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=19.2631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.214 g/mol  logS: 0.01013  SlogP: -1.0598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185564  Sterimol/B1: 2.43756  Sterimol/B2: 3.24018  Sterimol/B3: 3.64063
  Sterimol/B4: 4.15295  Sterimol/L: 10.8097 
 
 Surface and Volume Properties
  Accessible surface: 356.849  Positive charged surface: 275.636  Negative charged surface: 81.2131  Volume: 159.375
  Hydrophobic surface: 156.304  Hydrophilic surface: 200.545
 
 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:


MMs02865239
PUBCHEM-ZINC02047055