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PUBCHEM-ZINC00031594

 MMsINC code: MMs02627681
Type: Neutral
Formula: C17H17F3N4
SMILES:   FC(F)(F)c1ccc(NC(n2nnc3c2cccc3)CCC)cc1
InChI:   InChI=1/C17H17F3N4/c1-2-5-16(24-15-7-4-3-6-14(15)22-23-24)21-13-10-8-12(9-11-13)17(18,19)20/h3-4,6-11,16,21H,2,5H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.345 g/mol  logS: -4.62295  SlogP: 5.2679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166715  Sterimol/B1: 2.35455  Sterimol/B2: 3.21168  Sterimol/B3: 4.85125
  Sterimol/B4: 10.8072  Sterimol/L: 13.0299 
 
 Surface and Volume Properties
  Accessible surface: 563.489  Positive charged surface: 265.112  Negative charged surface: 298.377  Volume: 299.875
  Hydrophobic surface: 372.341  Hydrophilic surface: 191.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.