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CHEMDIV-ZINC00426258

 MMsINC code: MMs00851462
Type: Neutral
Formula: C9H14N2O2
SMILES:   o1nc(cc1C)C(=O)NC(CC)C
InChI:   InChI=1/C9H14N2O2/c1-4-6(2)10-9(12)8-5-7(3)13-11-8/h5-6H,4H2,1-3H3,(H,10,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=28.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -1.49986  SlogP: 1.51132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644205  Sterimol/B1: 2.20789  Sterimol/B2: 2.71229  Sterimol/B3: 3.44142
  Sterimol/B4: 5.93907  Sterimol/L: 12.9218 
 
 Surface and Volume Properties
  Accessible surface: 407.973  Positive charged surface: 247.095  Negative charged surface: 160.878  Volume: 184.75
  Hydrophobic surface: 297.287  Hydrophilic surface: 110.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.