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IFLAB-ZINC05258847

 MMsINC code: MMs02087884
Type: Neutral
Formula: C13H19N3O3
SMILES:   OC(=O)C(NCCCC)CC(=O)Nc1cccnc1
InChI:   InChI=1/C13H19N3O3/c1-2-3-7-15-11(13(18)19)8-12(17)16-10-5-4-6-14-9-10/h4-6,9,11,15H,2-3,7-8H2,1H3,(H,16,17)(H,18,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=57.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.313 g/mol  logS: -1.01773  SlogP: 1.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729549  Sterimol/B1: 2.19782  Sterimol/B2: 3.03773  Sterimol/B3: 3.75169
  Sterimol/B4: 9.21478  Sterimol/L: 14.2318 
 
 Surface and Volume Properties
  Accessible surface: 526.848  Positive charged surface: 390.087  Negative charged surface: 136.76  Volume: 260
  Hydrophobic surface: 357.266  Hydrophilic surface: 169.582
 
 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.