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CHEMBRIDGE-ZINC01052133

 MMsINC code: MMs00653324
Type: Neutral
Formula: C15H11FN4OS
SMILES:   s1c(C)c(nc1NC(=O)c1nccnc1)-c1ccc(F)cc1
InChI:   InChI=1/C15H11FN4OS/c1-9-13(10-2-4-11(16)5-3-10)19-15(22-9)20-14(21)12-8-17-6-7-18-12/h2-8H,1H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.344 g/mol  logS: -3.46643  SlogP: 3.29992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136738  Sterimol/B1: 2.30911  Sterimol/B2: 2.33288  Sterimol/B3: 3.11311
  Sterimol/B4: 7.36172  Sterimol/L: 17.4146 
 
 Surface and Volume Properties
  Accessible surface: 524.742  Positive charged surface: 319.689  Negative charged surface: 205.053  Volume: 271
  Hydrophobic surface: 424.2  Hydrophilic surface: 100.542
 
 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.