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PUBCHEM-ZINC02543480

 MMsINC code: MMs02897531
Type: Neutral
Formula: C17H15F3N4O3
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H15F3N4O3/c18-17(19,20)12-5-6-15(21-11-12)22-7-9-23(10-8-22)16(25)13-3-1-2-4-14(13)24(26)27/h1-6,11H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.326 g/mol  logS: -4.19551  SlogP: 3.2825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109866  Sterimol/B1: 2.50816  Sterimol/B2: 3.03011  Sterimol/B3: 5.91592
  Sterimol/B4: 6.1203  Sterimol/L: 16.4722 
 
 Surface and Volume Properties
  Accessible surface: 573.866  Positive charged surface: 291.55  Negative charged surface: 282.316  Volume: 309.875
  Hydrophobic surface: 357.446  Hydrophilic surface: 216.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.