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ASINEX-ZINC00855935

 MMsINC code: MMs00194994
Type: Neutral
Formula: C21H16F3N5O
SMILES:   FC(F)(F)C=1n2nc(nc2N=C(C=1)c1ccccc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C21H16F3N5O/c22-21(23,24)17-13-16(15-9-5-2-6-10-15)26-20-27-18(28-29(17)20)19(30)25-12-11-14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,25,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.387 g/mol  logS: -6.31319  SlogP: 4.20807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211207  Sterimol/B1: 3.61748  Sterimol/B2: 3.61792  Sterimol/B3: 5.17711
  Sterimol/B4: 6.29872  Sterimol/L: 21.4543 
 
 Surface and Volume Properties
  Accessible surface: 680.171  Positive charged surface: 323.269  Negative charged surface: 356.902  Volume: 357.25
  Hydrophobic surface: 457.414  Hydrophilic surface: 222.757
 
 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.