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CHEMBRIDGE-ZINC04749760

 MMsINC code: MMs00783382
Type: Neutral
Formula: C14H19N3O2
SMILES:   O1CCCC1C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C14H19N3O2/c18-14(12-4-3-11-19-12)17-9-7-16(8-10-17)13-5-1-2-6-15-13/h1-2,5-6,12H,3-4,7-11H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=116.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -1.27585  SlogP: 0.9092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993295  Sterimol/B1: 2.46336  Sterimol/B2: 3.49293  Sterimol/B3: 4.16687
  Sterimol/B4: 5.95904  Sterimol/L: 15.2292 
 
 Surface and Volume Properties
  Accessible surface: 485.835  Positive charged surface: 374.341  Negative charged surface: 111.494  Volume: 254.875
  Hydrophobic surface: 418.887  Hydrophilic surface: 66.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.