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PUBCHEM-ZINC01358430

 MMsINC code: MMs02799298
Type: Neutral
Formula: C13H19N3O2
SMILES:   O=C(Nc1ccc(nc1)NC(=O)C(C)C)C(C)C
InChI:   InChI=1/C13H19N3O2/c1-8(2)12(17)15-10-5-6-11(14-7-10)16-13(18)9(3)4/h5-9H,1-4H3,(H,15,17)(H,14,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.314 g/mol  logS: -1.66398  SlogP: 2.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352624  Sterimol/B1: 2.90085  Sterimol/B2: 2.97552  Sterimol/B3: 3.41306
  Sterimol/B4: 4.66313  Sterimol/L: 16.7751 
 
 Surface and Volume Properties
  Accessible surface: 506.868  Positive charged surface: 359.391  Negative charged surface: 147.477  Volume: 251.625
  Hydrophobic surface: 343.877  Hydrophilic surface: 162.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.