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PUBCHEM-ZINC04238752

 MMsINC code: MMs03106356
Type: Neutral
Formula: C21H16F3N5O
SMILES:   Fc1cc(cc(F)c1)C1=Nc2c(nc(nc2)NCC)N(Cc2ccc(F)cc2)C1=O
InChI:   InChI=1/C21H16F3N5O/c1-2-25-21-26-10-17-19(28-21)29(11-12-3-5-14(22)6-4-12)20(30)18(27-17)13-7-15(23)9-16(24)8-13/h3-10H,2,11H2,1H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.387 g/mol  logS: -6.44573  SlogP: 4.2597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805588  Sterimol/B1: 3.2459  Sterimol/B2: 3.68336  Sterimol/B3: 3.94609
  Sterimol/B4: 8.89764  Sterimol/L: 17.4377 
 
 Surface and Volume Properties
  Accessible surface: 647.971  Positive charged surface: 390.888  Negative charged surface: 257.083  Volume: 355.125
  Hydrophobic surface: 540.94  Hydrophilic surface: 107.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.