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MAYBRIDGE-ZINC04324566

 MMsINC code: MMs02166681
Type: Ionized
Formula: C18H17F3N3O4-
SMILES:   FC(F)(F)c1nc2c(cccc2)c(N2CCN(CC2)C(=O)COCC(=O)[O-])c1
InChI:   InChI=1/C18H18F3N3O4/c19-18(20,21)15-9-14(12-3-1-2-4-13(12)22-15)23-5-7-24(8-6-23)16(25)10-28-11-17(26)27/h1-4,9H,5-8,10-11H2,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.345 g/mol  logS: -3.72465  SlogP: 0.9802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655609  Sterimol/B1: 2.45196  Sterimol/B2: 3.51202  Sterimol/B3: 4.03743
  Sterimol/B4: 8.41658  Sterimol/L: 18.0178 
 
 Surface and Volume Properties
  Accessible surface: 622.324  Positive charged surface: 325.343  Negative charged surface: 292.762  Volume: 332.25
  Hydrophobic surface: 343.442  Hydrophilic surface: 278.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02166680
MAYBRIDGE-ZINC04324566