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IFLAB-ZINC05258829

 MMsINC code: MMs02087863
Type: Neutral
Formula: C14H19N3O3
SMILES:   OC(=O)C(N1CCCCC1)CC(=O)Nc1cccnc1
InChI:   InChI=1/C14H19N3O3/c18-13(16-11-5-4-6-15-10-11)9-12(14(19)20)17-7-2-1-3-8-17/h4-6,10,12H,1-3,7-9H2,(H,16,18)(H,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=82.0471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.324 g/mol  logS: -0.85863  SlogP: 1.3493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145259  Sterimol/B1: 2.52839  Sterimol/B2: 4.09987  Sterimol/B3: 5.19179
  Sterimol/B4: 6.04382  Sterimol/L: 13.865 
 
 Surface and Volume Properties
  Accessible surface: 507.677  Positive charged surface: 382.225  Negative charged surface: 125.451  Volume: 261.875
  Hydrophobic surface: 383.262  Hydrophilic surface: 124.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.