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PUBCHEM-ZINC06056290

 MMsINC code: MMs03516658
Type: Neutral
Formula: C16H13FN4S
SMILES:   S=C1NN=C(N1\N=C\c1ccc(F)cc1)c1ccccc1C
InChI:   InChI=1/C16H13FN4S/c1-11-4-2-3-5-14(11)15-19-20-16(22)21(15)18-10-12-6-8-13(17)9-7-12/h2-10H,1H3,(H,20,22)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.372 g/mol  logS: -5.83851  SlogP: 3.01992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0040482  Sterimol/B1: 2.36905  Sterimol/B2: 2.49638  Sterimol/B3: 5.69153
  Sterimol/B4: 5.96696  Sterimol/L: 14.9198 
 
 Surface and Volume Properties
  Accessible surface: 522.112  Positive charged surface: 249.968  Negative charged surface: 272.144  Volume: 283.25
  Hydrophobic surface: 382.034  Hydrophilic surface: 140.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.