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IBS-ZINC05026864

 MMsINC code: MMs01915302
Type: Tautomer
Formula: C13H21N3O4
SMILES:   O=C\1N(CCCC)C(=O)NC(=O)/C/1=C(/NCCO)\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/h14,17H,3-8H2,1-2H3,(H,15,18,20)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.328 g/mol  logS: -1.82049  SlogP: 0.1109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693238  Sterimol/B1: 2.15653  Sterimol/B2: 4.45814  Sterimol/B3: 4.66862
  Sterimol/B4: 5.55995  Sterimol/L: 16.1617 
 
 Surface and Volume Properties
  Accessible surface: 530.186  Positive charged surface: 386.732  Negative charged surface: 143.454  Volume: 267.875
  Hydrophobic surface: 310.33  Hydrophilic surface: 219.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01915301
IBS-ZINC05026864