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IFLAB-ZINC05258821

 MMsINC code: MMs02087857
Type: Neutral
Formula: C14H21N3O3
SMILES:   OC(=O)C(NCCCCC)CC(=O)Nc1cccnc1
InChI:   InChI=1/C14H21N3O3/c1-2-3-4-8-16-12(14(19)20)9-13(18)17-11-6-5-7-15-10-11/h5-7,10,12,16H,2-4,8-9H2,1H3,(H,17,18)(H,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=57.4184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.34 g/mol  logS: -1.53295  SlogP: 1.6432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612947  Sterimol/B1: 3.10673  Sterimol/B2: 3.33497  Sterimol/B3: 3.58598
  Sterimol/B4: 9.0165  Sterimol/L: 15.2825 
 
 Surface and Volume Properties
  Accessible surface: 558.242  Positive charged surface: 419.656  Negative charged surface: 138.586  Volume: 277.25
  Hydrophobic surface: 390.762  Hydrophilic surface: 167.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.