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PUBCHEM-ZINC06260214

 MMsINC code: MMs03644799
Type: Neutral
Formula: C8H14N2O2
SMILES:   O(C(=O)C(NC1=NCCC1)C)C
InChI:   InChI=1/C8H14N2O2/c1-6(8(11)12-2)10-7-4-3-5-9-7/h6H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=20.7757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.212 g/mol  logS: -0.82579  SlogP: 0.3298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849268  Sterimol/B1: 2.09875  Sterimol/B2: 2.51322  Sterimol/B3: 4.12417
  Sterimol/B4: 5.22916  Sterimol/L: 13.0688 
 
 Surface and Volume Properties
  Accessible surface: 391.138  Positive charged surface: 315.861  Negative charged surface: 75.2774  Volume: 173
  Hydrophobic surface: 306.919  Hydrophilic surface: 84.219
 
 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.