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ENAMINE-ZINC05692828

 MMsINC code: MMs01634146
Type: Neutral
Formula: C17H16F3N3O3
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(N2CCN(CC2)c2ccccc2O)cc1
InChI:   InChI=1/C17H16F3N3O3/c18-17(19,20)12-5-6-13(15(11-12)23(25)26)21-7-9-22(10-8-21)14-3-1-2-4-16(14)24/h1-6,11,24H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.327 g/mol  logS: -4.66771  SlogP: 3.9573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508532  Sterimol/B1: 3.57658  Sterimol/B2: 3.6056  Sterimol/B3: 3.93357
  Sterimol/B4: 5.65857  Sterimol/L: 17.0733 
 
 Surface and Volume Properties
  Accessible surface: 560.897  Positive charged surface: 275.184  Negative charged surface: 285.713  Volume: 304.625
  Hydrophobic surface: 328.077  Hydrophilic surface: 232.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.