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IBS-ZINC05206738

 MMsINC code: MMs01930144
Type: Neutral
Formula: C17H17N3O4
SMILES:   O(C)c1ccc(-n2nc(c3c2NC(=CC3=O)CC(OC)=O)C)cc1
InChI:   InChI=1/C17H17N3O4/c1-10-16-14(21)8-11(9-15(22)24-3)18-17(16)20(19-10)12-4-6-13(23-2)7-5-12/h4-8H,9H2,1-3H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=102.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.34 g/mol  logS: -3.32549  SlogP: 2.24452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0966028  Sterimol/B1: 2.0208  Sterimol/B2: 3.12858  Sterimol/B3: 3.58119
  Sterimol/B4: 11.6904  Sterimol/L: 13.9305 
 
 Surface and Volume Properties
  Accessible surface: 578.426  Positive charged surface: 384.125  Negative charged surface: 194.301  Volume: 302.625
  Hydrophobic surface: 475.59  Hydrophilic surface: 102.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.