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IBS-ZINC05207172

 MMsINC code: MMs01930349
Type: Neutral
Formula: C18H19N3O4
SMILES:   O(C)c1ccc(-n2nc(c3c2NC(=CC3=O)CC(OCC)=O)C)cc1
InChI:   InChI=1/C18H19N3O4/c1-4-25-16(23)10-12-9-15(22)17-11(2)20-21(18(17)19-12)13-5-7-14(24-3)8-6-13/h5-9H,4,10H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=100.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -3.6527  SlogP: 2.63462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0843486  Sterimol/B1: 2.85074  Sterimol/B2: 4.11177  Sterimol/B3: 4.38679
  Sterimol/B4: 9.56975  Sterimol/L: 14.7041 
 
 Surface and Volume Properties
  Accessible surface: 615.254  Positive charged surface: 400.753  Negative charged surface: 214.501  Volume: 321.25
  Hydrophobic surface: 492.924  Hydrophilic surface: 122.33
 
 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.