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ENAMINE-ZINC03526009

 MMsINC code: MMs01491627
Type: Neutral
Formula: C15H13N3O6
SMILES:   O=C1N(CC=C)C(=O)c2c1cc(cc2)C(OCC(=O)NC(=O)N)=O
InChI:   InChI=1/C15H13N3O6/c1-2-5-18-12(20)9-4-3-8(6-10(9)13(18)21)14(22)24-7-11(19)17-15(16)23/h2-4,6H,1,5,7H2,(H3,16,17,19,23)

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Potential Energy
Epot(MMFF94)=30.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.284 g/mol  logS: -3.31978  SlogP: -0.1797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015766  Sterimol/B1: 2.47476  Sterimol/B2: 2.90274  Sterimol/B3: 3.74266
  Sterimol/B4: 5.30837  Sterimol/L: 19.9992 
 
 Surface and Volume Properties
  Accessible surface: 572.724  Positive charged surface: 332.286  Negative charged surface: 240.438  Volume: 283.5
  Hydrophobic surface: 233.38  Hydrophilic surface: 339.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.