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PUBCHEM-ZINC04489325

 MMsINC code: MMs03125669
Type: Neutral
Formula: C16H17FN6OS
SMILES:   s1ccnc1NC(=O)CN1CCC(n2nnc3cc(F)ccc23)CC1
InChI:   InChI=1/C16H17FN6OS/c17-11-1-2-14-13(9-11)20-21-23(14)12-3-6-22(7-4-12)10-15(24)19-16-18-5-8-25-16/h1-2,5,8-9,12H,3-4,6-7,10H2,(H,18,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -3.26372  SlogP: 2.398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471779  Sterimol/B1: 2.37698  Sterimol/B2: 4.11106  Sterimol/B3: 4.63299
  Sterimol/B4: 5.10248  Sterimol/L: 19.9274 
 
 Surface and Volume Properties
  Accessible surface: 586.527  Positive charged surface: 354.878  Negative charged surface: 231.649  Volume: 313.125
  Hydrophobic surface: 464.464  Hydrophilic surface: 122.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03125670
PUBCHEM-ZINC04489325