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MAYBRIDGE-ZINC04299558

 MMsINC code: MMs02163341
Type: Ionized
Formula: C19H17F3N3O3-
SMILES:   FC(F)(F)c1cccnc1N1CCCN(CC1)C(=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C19H18F3N3O3/c20-19(21,22)15-7-3-8-23-16(15)24-9-4-10-25(12-11-24)17(26)13-5-1-2-6-14(13)18(27)28/h1-3,5-8H,4,9-12H2,(H,27,28)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.357 g/mol  logS: -3.8369  SlogP: 2.1279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155603  Sterimol/B1: 2.54558  Sterimol/B2: 4.32246  Sterimol/B3: 5.4483
  Sterimol/B4: 6.45209  Sterimol/L: 14.7662 
 
 Surface and Volume Properties
  Accessible surface: 568.187  Positive charged surface: 305.149  Negative charged surface: 263.038  Volume: 335.375
  Hydrophobic surface: 390.787  Hydrophilic surface: 177.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02163340
MAYBRIDGE-ZINC04299558