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IBS-ZINC02336017

 MMsINC code: MMs01835879
Type: Neutral
Formula: C19H13FN4OS
SMILES:   Sc1nnc(n1\N=C/c1c2c(ccc1O)cccc2)-c1ccc(F)cc1
InChI:   InChI=1/C19H13FN4OS/c20-14-8-5-13(6-9-14)18-22-23-19(26)24(18)21-11-16-15-4-2-1-3-12(15)7-10-17(16)25/h1-11,25H,(H,23,26)/b21-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.404 g/mol  logS: -8.00082  SlogP: 4.1139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127521  Sterimol/B1: 3.39257  Sterimol/B2: 3.64874  Sterimol/B3: 4.39332
  Sterimol/B4: 5.26863  Sterimol/L: 15.8384 
 
 Surface and Volume Properties
  Accessible surface: 534.887  Positive charged surface: 252.394  Negative charged surface: 277.284  Volume: 319.75
  Hydrophobic surface: 405.917  Hydrophilic surface: 128.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.