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CHEMBRIDGE-ZINC02819832

 MMsINC code: MMs00718597
Type: Neutral
Formula: C16H17N3O5
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C16H17N3O5/c1-4-24-15(22)10-5-7-11(8-6-10)17-9-12-13(20)18(2)16(23)19(3)14(12)21/h5-9,17H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=35.9814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.328 g/mol  logS: -2.89771  SlogP: 1.2095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0067199  Sterimol/B1: 2.40626  Sterimol/B2: 2.52655  Sterimol/B3: 3.4206
  Sterimol/B4: 6.13978  Sterimol/L: 18.6773 
 
 Surface and Volume Properties
  Accessible surface: 584.799  Positive charged surface: 391.562  Negative charged surface: 193.237  Volume: 296.375
  Hydrophobic surface: 419.362  Hydrophilic surface: 165.437
 
 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.