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PUBCHEM-ZINC05736498

 MMsINC code: MMs03366254
Type: Neutral
Formula: C13H21N3O4
SMILES:   O=C1N(CCCC)C(=O)NC(=O)C1/C(=N/CCO)/CC
InChI:   InChI=1/C13H21N3O4/c1-3-5-7-16-12(19)10(11(18)15-13(16)20)9(4-2)14-6-8-17/h10,17H,3-8H2,1-2H3,(H,15,18,20)/b14-9+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=6.97738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.328 g/mol  logS: -1.65519  SlogP: 0.3244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120709  Sterimol/B1: 3.57882  Sterimol/B2: 3.71165  Sterimol/B3: 3.71914
  Sterimol/B4: 6.23337  Sterimol/L: 14.2422 
 
 Surface and Volume Properties
  Accessible surface: 513.605  Positive charged surface: 370.728  Negative charged surface: 142.877  Volume: 269.375
  Hydrophobic surface: 297.702  Hydrophilic surface: 215.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03366255
PUBCHEM-ZINC05736498