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ASINEX-ZINC00171334

MMsINC code: MMs00083887

Type: Neutral
Formula: C9H6F3N3S
SMILES:   s1cccc1-c1nc(nc(c1)C(F)(F)F)N
InChI:   InChI=1/C9H6F3N3S/c10-9(11,12)7-4-5(14-8(13)15-7)6-2-1-3-16-6/h1-4H,(H2,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.228 g/mol  logS: -3.83756  SlogP: 3.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150629  Sterimol/B1: 2.18471  Sterimol/B2: 2.81332  Sterimol/B3: 4.63554
  Sterimol/B4: 4.68606  Sterimol/L: 12.1537 
 
 Surface and Volume Properties
  Accessible surface: 407.339  Positive charged surface: 158.777  Negative charged surface: 248.562  Volume: 186.875
  Hydrophobic surface: 192.188  Hydrophilic surface: 215.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.