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MAYBRIDGE-ZINC01039955

 MMsINC code: MMs02153477
Type: Neutral
Formula: C17H15F3N6O2
SMILES:   FC(F)(F)Oc1ccc(NC(=O)N2CCN(CC2)c2nccnc2C#N)cc1
InChI:   InChI=1/C17H15F3N6O2/c18-17(19,20)28-13-3-1-12(2-4-13)24-16(27)26-9-7-25(8-10-26)15-14(11-21)22-5-6-23-15/h1-6H,7-10H2,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.341 g/mol  logS: -2.68095  SlogP: 3.02088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583883  Sterimol/B1: 2.43448  Sterimol/B2: 3.70602  Sterimol/B3: 5.0127
  Sterimol/B4: 5.13534  Sterimol/L: 19.7754 
 
 Surface and Volume Properties
  Accessible surface: 610.52  Positive charged surface: 365.049  Negative charged surface: 245.472  Volume: 326.375
  Hydrophobic surface: 353.605  Hydrophilic surface: 256.915
 
 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: no related molecules available.