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PUBCHEM-ZINC00391932

 MMsINC code: MMs02672031
Type: Neutral
Formula: C9H16N3O3+
SMILES:   O=C1N(OC(=[N+](C)C)N(C)C)C(=O)CC1
InChI:   InChI=1/C9H16N3O3/c1-10(2)9(11(3)4)15-12-7(13)5-6-8(12)14/h5-6H2,1-4H3/q+1

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Potential Energy
Epot(MMFF94)=71.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -0.17682  SlogP: -0.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193317  Sterimol/B1: 2.51788  Sterimol/B2: 3.09379  Sterimol/B3: 5.26606
  Sterimol/B4: 5.42069  Sterimol/L: 11.0246 
 
 Surface and Volume Properties
  Accessible surface: 402.276  Positive charged surface: 320.599  Negative charged surface: 81.6771  Volume: 203.625
  Hydrophobic surface: 253.363  Hydrophilic surface: 148.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.