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COMGENEX-ZINC06801250

 MMsINC code: MMs01210584
Type: Neutral
Formula: C15H15FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCN)-c1ccc(F)cc1)C
InChI:   InChI=1/C15H15FN4OS/c1-20-15-11(8-12(22-15)14(21)18-7-6-17)13(19-20)9-2-4-10(16)5-3-9/h2-5,8H,6-7,17H2,1H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.376 g/mol  logS: -4.66043  SlogP: 2.4886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186041  Sterimol/B1: 1.969  Sterimol/B2: 2.53173  Sterimol/B3: 3.01707
  Sterimol/B4: 9.24153  Sterimol/L: 17.4891 
 
 Surface and Volume Properties
  Accessible surface: 562.084  Positive charged surface: 341.352  Negative charged surface: 215.704  Volume: 285.75
  Hydrophobic surface: 429.661  Hydrophilic surface: 132.423
 
 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


MMs01210585
COMGENEX-ZINC06801250