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PUBCHEM-ZINC06570324

 MMsINC code: MMs03802843
Type: Neutral
Formula: C13H19N3O3
SMILES:   OC(=O)C(NC(=O)NCc1cccnc1)C(CC)C
InChI:   InChI=1/C13H19N3O3/c1-3-9(2)11(12(17)18)16-13(19)15-8-10-5-4-6-14-7-10/h4-7,9,11H,3,8H2,1-2H3,(H,17,18)(H2,15,16,19)/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.313 g/mol  logS: -1.3559  SlogP: 1.6465  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0700904  Sterimol/B1: 2.33783  Sterimol/B2: 3.32171  Sterimol/B3: 3.70352
  Sterimol/B4: 5.72149  Sterimol/L: 16.6163 
 
 Surface and Volume Properties
  Accessible surface: 514.546  Positive charged surface: 359.787  Negative charged surface: 154.759  Volume: 257.25
  Hydrophobic surface: 324.555  Hydrophilic surface: 189.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs03802844
PUBCHEM-ZINC06570324