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CHEMBRIDGE-ZINC02138896

 MMsINC code: MMs00703005
Type: Neutral
Formula: C12H13FN4OS
SMILES:   S(CCOc1ccccc1F)c1nc(N)cc(n1)N
InChI:   InChI=1/C12H13FN4OS/c13-8-3-1-2-4-9(8)18-5-6-19-12-16-10(14)7-11(15)17-12/h1-4,7H,5-6H2,(H4,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.11486  SlogP: 1.9512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00500331  Sterimol/B1: 2.37366  Sterimol/B2: 2.37656  Sterimol/B3: 2.72622
  Sterimol/B4: 5.78079  Sterimol/L: 17.2248 
 
 Surface and Volume Properties
  Accessible surface: 518.651  Positive charged surface: 316.223  Negative charged surface: 202.428  Volume: 246.5
  Hydrophobic surface: 295.445  Hydrophilic surface: 223.206
 
 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.