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PUBCHEM-ZINC03775248

 MMsINC code: MMs03075654
Type: Neutral
Formula: C18H19F2N3O4
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(N)C(OC)C1)C1CC1
InChI:   InChI=1/C18H19F2N3O4/c1-27-13-7-22(6-12(13)21)16-11(19)4-9-15(14(16)20)23(8-2-3-8)5-10(17(9)24)18(25)26/h4-5,8,12-13H,2-3,6-7,21H2,1H3,(H,25,26)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.363 g/mol  logS: -3.09663  SlogP: 1.2607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0904223  Sterimol/B1: 2.24724  Sterimol/B2: 4.72356  Sterimol/B3: 5.77058
  Sterimol/B4: 6.20424  Sterimol/L: 16.1823 
 
 Surface and Volume Properties
  Accessible surface: 594.381  Positive charged surface: 408.369  Negative charged surface: 186.012  Volume: 323.75
  Hydrophobic surface: 345.53  Hydrophilic surface: 248.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.