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MAYBRIDGE-ZINC01032603

 MMsINC code: MMs02149896
Type: Neutral
Formula: C17H18F3N5O
SMILES:   FC(F)(F)c1nc(ncc1)N1CCCN(CC1)C(=O)Nc1ccccc1
InChI:   InChI=1/C17H18F3N5O/c18-17(19,20)14-7-8-21-15(23-14)24-9-4-10-25(12-11-24)16(26)22-13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.359 g/mol  logS: -4.10863  SlogP: 3.5511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871381  Sterimol/B1: 3.3588  Sterimol/B2: 3.76899  Sterimol/B3: 4.47371
  Sterimol/B4: 7.31686  Sterimol/L: 16.5802 
 
 Surface and Volume Properties
  Accessible surface: 585.048  Positive charged surface: 351.437  Negative charged surface: 233.611  Volume: 314.375
  Hydrophobic surface: 425.397  Hydrophilic surface: 159.651
 
 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.