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PUBCHEM-ZINC06358290

 MMsINC code: MMs03684680
Type: Neutral
Formula: C9H16N2O2
SMILES:   O=C1NC(CC1)C(=O)NC(CC)C
InChI:   InChI=1/C9H16N2O2/c1-3-6(2)10-9(13)7-4-5-8(12)11-7/h6-7H,3-5H2,1-2H3,(H,10,13)(H,11,12)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=21.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.239 g/mol  logS: -1.0244  SlogP: 0.1797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120645  Sterimol/B1: 1.98761  Sterimol/B2: 3.3639  Sterimol/B3: 3.47174
  Sterimol/B4: 5.48836  Sterimol/L: 12.0575 
 
 Surface and Volume Properties
  Accessible surface: 399.429  Positive charged surface: 274.818  Negative charged surface: 124.611  Volume: 187.75
  Hydrophobic surface: 247.191  Hydrophilic surface: 152.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.