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ENAMINE-ZINC04485267

 MMsINC code: MMs01541514
Type: Neutral
Formula: C18H13N3O4
SMILES:   O=C1N(CCOC(=O)c2nc3n(c2)C=CC=C3)C(=O)c2c1cccc2
InChI:   InChI=1/C18H13N3O4/c22-16-12-5-1-2-6-13(12)17(23)21(16)9-10-25-18(24)14-11-20-8-4-3-7-15(20)19-14/h1-8,11H,9-10H2

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Potential Energy
Epot(MMFF94)=63.6442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.319 g/mol  logS: -3.49456  SlogP: 1.8336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708936  Sterimol/B1: 2.20859  Sterimol/B2: 3.2343  Sterimol/B3: 4.78206
  Sterimol/B4: 7.799  Sterimol/L: 15.6458 
 
 Surface and Volume Properties
  Accessible surface: 575.728  Positive charged surface: 322.197  Negative charged surface: 253.531  Volume: 298.875
  Hydrophobic surface: 442.14  Hydrophilic surface: 133.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.