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IBS-ZINC00532044

 MMsINC code: MMs01748113
Type: Neutral
Formula: C15H11FN4OS
SMILES:   Sc1nnc(n1\N=C\c1ccccc1O)-c1ccccc1F
InChI:   InChI=1/C15H11FN4OS/c16-12-7-3-2-6-11(12)14-18-19-15(22)20(14)17-9-10-5-1-4-8-13(10)21/h1-9,21H,(H,19,22)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.344 g/mol  logS: -6.12294  SlogP: 2.9607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176774  Sterimol/B1: 2.59644  Sterimol/B2: 4.29128  Sterimol/B3: 5.15838
  Sterimol/B4: 7.58226  Sterimol/L: 12.9215 
 
 Surface and Volume Properties
  Accessible surface: 531.458  Positive charged surface: 258.061  Negative charged surface: 273.397  Volume: 277
  Hydrophobic surface: 388.546  Hydrophilic surface: 142.912
 
 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.