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ASINEX-ZINC04853162

MMsINC code: MMs00382799

Type: Neutral
Formula: C15H13FN4OS
SMILES:   S(CC(=O)Nc1ccccc1F)c1nc2cccnc2n1C
InChI:   InChI=1/C15H13FN4OS/c1-20-14-12(7-4-8-17-14)19-15(20)22-9-13(21)18-11-6-3-2-5-10(11)16/h2-8H,9H2,1H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.0721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.36 g/mol  logS: -5.59206  SlogP: 3.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116815  Sterimol/B1: 1.97938  Sterimol/B2: 2.26872  Sterimol/B3: 3.03465
  Sterimol/B4: 7.20686  Sterimol/L: 18.4499 
 
 Surface and Volume Properties
  Accessible surface: 549.548  Positive charged surface: 351.777  Negative charged surface: 197.77  Volume: 279.75
  Hydrophobic surface: 446.288  Hydrophilic surface: 103.26
 
 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.