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MDPI-ZINC03849085

 MMsINC code: MMs02182214
Type: Neutral
Formula: C15H13F3N6O
SMILES:   FC(F)(F)C=1n2nc(N)c(N=Nc3ccc(OC)cc3)c2N=C(C=1)C
InChI:   InChI=1/C15H13F3N6O/c1-8-7-11(15(16,17)18)24-14(20-8)12(13(19)23-24)22-21-9-3-5-10(25-2)6-4-9/h3-7H,1-2H3,(H2,19,23)/b22-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.304 g/mol  logS: -4.26771  SlogP: 4.8184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0081634  Sterimol/B1: 1.969  Sterimol/B2: 2.63759  Sterimol/B3: 2.63874
  Sterimol/B4: 8.90277  Sterimol/L: 17.6669 
 
 Surface and Volume Properties
  Accessible surface: 573.992  Positive charged surface: 307.777  Negative charged surface: 266.215  Volume: 292.75
  Hydrophobic surface: 372.589  Hydrophilic surface: 201.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.