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PUBCHEM-ZINC05502625

 MMsINC code: MMs03289634
Type: Neutral
Formula: C11H14FN5S
SMILES:   S\C(=N/C)\N=N\C=C(\NNc1ccc(F)cc1)/C
InChI:   InChI=1/C11H14FN5S/c1-8(7-14-17-11(18)13-2)15-16-10-5-3-9(12)4-6-10/h3-7,15-16H,1-2H3,(H,13,18)/b8-7-,17-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.332 g/mol  logS: -2.90344  SlogP: 2.9713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134072  Sterimol/B1: 2.06199  Sterimol/B2: 2.1816  Sterimol/B3: 2.79022
  Sterimol/B4: 8.03259  Sterimol/L: 15.3741 
 
 Surface and Volume Properties
  Accessible surface: 491.121  Positive charged surface: 264.408  Negative charged surface: 226.713  Volume: 244.875
  Hydrophobic surface: 376.005  Hydrophilic surface: 115.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.