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PUBCHEM-ZINC05566124

 MMsINC code: MMs03308464
Type: Neutral
Formula: C9H16N2O2
SMILES:   O=C(N1CCC(CC1)/C(=N/O)/C)C
InChI:   InChI=1/C9H16N2O2/c1-7(10-13)9-3-5-11(6-4-9)8(2)12/h9,13H,3-6H2,1-2H3/b10-7-

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Potential Energy
Epot(MMFF94)=33.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.239 g/mol  logS: -0.12727  SlogP: 1.095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215049  Sterimol/B1: 2.23825  Sterimol/B2: 2.43372  Sterimol/B3: 4.47633
  Sterimol/B4: 5.36915  Sterimol/L: 11.8376 
 
 Surface and Volume Properties
  Accessible surface: 390.109  Positive charged surface: 270.591  Negative charged surface: 119.518  Volume: 185.5
  Hydrophobic surface: 274.919  Hydrophilic surface: 115.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.