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IFLAB-ZINC05258831

 MMsINC code: MMs02087865
Type: Neutral
Formula: C13H19N3O3
SMILES:   OC(=O)C(NCC(C)C)CC(=O)Nc1cccnc1
InChI:   InChI=1/C13H19N3O3/c1-9(2)7-15-11(13(18)19)6-12(17)16-10-4-3-5-14-8-10/h3-5,8-9,11,15H,6-7H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=62.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.313 g/mol  logS: -0.70428  SlogP: 1.109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859452  Sterimol/B1: 2.41144  Sterimol/B2: 3.10387  Sterimol/B3: 3.66649
  Sterimol/B4: 8.2933  Sterimol/L: 13.944 
 
 Surface and Volume Properties
  Accessible surface: 514.359  Positive charged surface: 378.623  Negative charged surface: 135.736  Volume: 258.5
  Hydrophobic surface: 336.475  Hydrophilic surface: 177.884
 
 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.