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MDPI-ZINC03849195

 MMsINC code: MMs02182298
Type: Neutral
Formula: C17H10F4N6S
SMILES:   s1cccc1C1=Nc2n(nc(N)c2N=Nc2ccc(F)cc2)C(=C1)C(F)(F)F
InChI:   InChI=1/C17H10F4N6S/c18-9-3-5-10(6-4-9)24-25-14-15(22)26-27-13(17(19,20)21)8-11(23-16(14)27)12-2-1-7-28-12/h1-8H,(H2,22,26)/b25-24+

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Potential Energy
Epot(MMFF94)=72.5879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.367 g/mol  logS: -6.07952  SlogP: 6.0388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00447114  Sterimol/B1: 2.50537  Sterimol/B2: 2.63765  Sterimol/B3: 2.63849
  Sterimol/B4: 9.61291  Sterimol/L: 16.1084 
 
 Surface and Volume Properties
  Accessible surface: 607.025  Positive charged surface: 228.957  Negative charged surface: 378.068  Volume: 320.625
  Hydrophobic surface: 418.386  Hydrophilic surface: 188.639
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.