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IBS-ZINC04650255

 MMsINC code: MMs01887744
Type: Neutral
Formula: C15H16FN3O4
SMILES:   Fc1ccc(cc1)CN1C(=O)\C(=C/NCCCO)\C(=O)NC1=O
InChI:   InChI=1/C15H16FN3O4/c16-11-4-2-10(3-5-11)9-19-14(22)12(8-17-6-1-7-20)13(21)18-15(19)23/h2-5,8,17,20H,1,6-7,9H2,(H,18,21,23)/b12-8+

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Potential Energy
Epot(MMFF94)=6.01434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.308 g/mol  logS: -2.53301  SlogP: 0.5264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562083  Sterimol/B1: 3.1224  Sterimol/B2: 4.20836  Sterimol/B3: 4.28773
  Sterimol/B4: 5.31206  Sterimol/L: 17.3432 
 
 Surface and Volume Properties
  Accessible surface: 552.093  Positive charged surface: 344.73  Negative charged surface: 207.364  Volume: 282.5
  Hydrophobic surface: 355.346  Hydrophilic surface: 196.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01887745
IBS-ZINC04650255