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ENAMINE-ZINC06879605

 MMsINC code: MMs01708434
Type: Tautomer
Formula: C11H19N3O3
SMILES:   O1C(CN(CC1C)CC(=O)N1CCNC1=O)C
InChI:   InChI=1/C11H19N3O3/c1-8-5-13(6-9(2)17-8)7-10(15)14-4-3-12-11(14)16/h8-9H,3-7H2,1-2H3,(H,12,16)/t8-,9+

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Potential Energy
Epot(MMFF94)=50.9621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.291 g/mol  logS: -0.87828  SlogP: -0.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580671  Sterimol/B1: 2.44373  Sterimol/B2: 3.0725  Sterimol/B3: 3.23259
  Sterimol/B4: 6.85972  Sterimol/L: 14.0901 
 
 Surface and Volume Properties
  Accessible surface: 470.1  Positive charged surface: 373.553  Negative charged surface: 96.5468  Volume: 231.125
  Hydrophobic surface: 317.099  Hydrophilic surface: 153.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01708433
ENAMINE-ZINC06879605