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IBS-ZINC02405052

 MMsINC code: MMs01853228
Type: Neutral
Formula: C19H17N3O5
SMILES:   O(CC)c1cc2[n+]([O-])c(C(=O)C)c(nc2cc1)COC(=O)c1ncccc1
InChI:   InChI=1/C19H17N3O5/c1-3-26-13-7-8-14-17(10-13)22(25)18(12(2)23)16(21-14)11-27-19(24)15-6-4-5-9-20-15/h4-10H,3,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=100.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -3.05748  SlogP: 2.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593889  Sterimol/B1: 3.13022  Sterimol/B2: 3.37131  Sterimol/B3: 4.4487
  Sterimol/B4: 7.47457  Sterimol/L: 19.5653 
 
 Surface and Volume Properties
  Accessible surface: 637.189  Positive charged surface: 383.335  Negative charged surface: 253.854  Volume: 333.75
  Hydrophobic surface: 472.114  Hydrophilic surface: 165.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.