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ENAMINE-ZINC03887820

 MMsINC code: MMs01528976
Type: Neutral
Formula: C8H14N2O2
SMILES:   O=C1NC(=O)N(CC1)C(CC)C
InChI:   InChI=1/C8H14N2O2/c1-3-6(2)10-5-4-7(11)9-8(10)12/h6H,3-5H2,1-2H3,(H,9,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-13.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.212 g/mol  logS: -0.7726  SlogP: 0.7268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307984  Sterimol/B1: 2.06249  Sterimol/B2: 2.78311  Sterimol/B3: 3.96231
  Sterimol/B4: 5.70561  Sterimol/L: 10.2103 
 
 Surface and Volume Properties
  Accessible surface: 350.614  Positive charged surface: 238.818  Negative charged surface: 111.797  Volume: 168.875
  Hydrophobic surface: 206.078  Hydrophilic surface: 144.536
 
 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.