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ENAMINE-ZINC03497323

 MMsINC code: MMs01474502
Type: Neutral
Formula: C15H15N3O5
SMILES:   o1nc(-c2ccccc2)c(C(OCC(=O)NC(=O)NC)=O)c1C
InChI:   InChI=1/C15H15N3O5/c1-9-12(13(18-23-9)10-6-4-3-5-7-10)14(20)22-8-11(19)17-15(21)16-2/h3-7H,8H2,1-2H3,(H2,16,17,19,21)

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Potential Energy
Epot(MMFF94)=53.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.301 g/mol  logS: -3.52263  SlogP: 1.26242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440842  Sterimol/B1: 2.26883  Sterimol/B2: 3.02182  Sterimol/B3: 3.93285
  Sterimol/B4: 10.259  Sterimol/L: 16.4617 
 
 Surface and Volume Properties
  Accessible surface: 572.125  Positive charged surface: 340.185  Negative charged surface: 231.939  Volume: 284.875
  Hydrophobic surface: 399.618  Hydrophilic surface: 172.507
 
 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.