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CHEMBRIDGE-ZINC01137905

 MMsINC code: MMs00669009
Type: Neutral
Formula: C19H18F3N3O4
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)C(=O)c2cc([N+](=O)[O-])c(OC)cc2)ccc1
InChI:   InChI=1/C19H18F3N3O4/c1-29-17-6-5-13(11-16(17)25(27)28)18(26)24-9-7-23(8-10-24)15-4-2-3-14(12-15)19(20,21)22/h2-6,11-12H,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.364 g/mol  logS: -5.19277  SlogP: 3.8961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787927  Sterimol/B1: 2.82574  Sterimol/B2: 2.97032  Sterimol/B3: 6.14876
  Sterimol/B4: 6.89491  Sterimol/L: 18.223 
 
 Surface and Volume Properties
  Accessible surface: 623.653  Positive charged surface: 330.43  Negative charged surface: 293.222  Volume: 341.125
  Hydrophobic surface: 395.559  Hydrophilic surface: 228.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.