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ASINEX-ZINC00918345

MMsINC code: MMs00219826

Type: Neutral
Formula: C22H14F4N6O2
SMILES:   Fc1ccc(cc1)Cn1ncc(NC(=O)c2nn3c(N=C(C=C3C(F)(F)F)c3occc3)c2)c
1
InChI:   InChI=1/C22H14F4N6O2/c23-14-5-3-13(4-6-14)11-31-12-15(10-27-31)28-21(33)17-9-20-29-16(18-2-1-7-34-18)8-19(22(24,25)26)32(20)30-17/h1-10,12H,11H2,(H,28,33)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.0398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.386 g/mol  logS: -6.32034  SlogP: 5.3362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286396  Sterimol/B1: 2.36939  Sterimol/B2: 4.03855  Sterimol/B3: 4.12678
  Sterimol/B4: 7.26271  Sterimol/L: 22.6515 
 
 Surface and Volume Properties
  Accessible surface: 719.084  Positive charged surface: 336.003  Negative charged surface: 383.081  Volume: 384.5
  Hydrophobic surface: 502.805  Hydrophilic surface: 216.279
 
 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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.