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ASINEX-ZINC03057904

 MMsINC code: MMs00284604
Type: Neutral
Formula: C15H19N3O4
SMILES:   O(C(=O)c1ccc(cc1)\C=N\NC(=O)C(=O)NC(C)(C)C)C
InChI:   InChI=1/C15H19N3O4/c1-15(2,3)17-12(19)13(20)18-16-9-10-5-7-11(8-6-10)14(21)22-4/h5-9H,1-4H3,(H,17,19)(H,18,20)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -3.30618  SlogP: 0.838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017546  Sterimol/B1: 2.37471  Sterimol/B2: 4.10537  Sterimol/B3: 4.62248
  Sterimol/B4: 4.87452  Sterimol/L: 19.6986 
 
 Surface and Volume Properties
  Accessible surface: 582.001  Positive charged surface: 386.45  Negative charged surface: 195.551  Volume: 291
  Hydrophobic surface: 374.169  Hydrophilic surface: 207.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.