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BACHEM-ZINC04899654

 MMsINC code: MMs00485163
Type: Neutral
Formula: C8H12N2O2
SMILES:   O=C1N2C(CCC2)C(=O)NC1C
InChI:   InChI=1/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=60.9915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -0.85812  SlogP: -0.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17661  Sterimol/B1: 2.24594  Sterimol/B2: 3.64352  Sterimol/B3: 3.66674
  Sterimol/B4: 4.87948  Sterimol/L: 10.1218 
 
 Surface and Volume Properties
  Accessible surface: 344.267  Positive charged surface: 243.632  Negative charged surface: 100.635  Volume: 159.75
  Hydrophobic surface: 217.09  Hydrophilic surface: 127.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.