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ASINEX-ZINC05001785

 MMsINC code: MMs00431071
Type: Neutral
Formula: C14H17FN4OS
SMILES:   S(C)c1nnc(n1C)CCNC(=O)Cc1ccc(F)cc1
InChI:   InChI=1/C14H17FN4OS/c1-19-12(17-18-14(19)21-2)7-8-16-13(20)9-10-3-5-11(15)6-4-10/h3-6H,7-9H2,1-2H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -3.6643  SlogP: 1.93664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708816  Sterimol/B1: 2.42794  Sterimol/B2: 2.89886  Sterimol/B3: 5.03663
  Sterimol/B4: 5.66739  Sterimol/L: 18.4869 
 
 Surface and Volume Properties
  Accessible surface: 567.203  Positive charged surface: 348.148  Negative charged surface: 219.055  Volume: 285.125
  Hydrophobic surface: 440.357  Hydrophilic surface: 126.846
 
 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.