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ENAMINE-ZINC03546879

 MMsINC code: MMs01501225
Type: Neutral
Formula: C18H17F3N5O3+
SMILES:   FC(F)(F)c1[nH+]c2c(n1CC(=O)N\N=C\c1c(O)c(ncc1CO)C)cccc2
InChI:   InChI=1/C18H16F3N5O3/c1-10-16(29)12(11(9-27)6-22-10)7-23-25-15(28)8-26-14-5-3-2-4-13(14)24-17(26)18(19,20)21/h2-7,27,29H,8-9H2,1H3,(H,25,28)/p+1/b23-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.36 g/mol  logS: -3.2066  SlogP: 2.37012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945747  Sterimol/B1: 2.25163  Sterimol/B2: 2.6873  Sterimol/B3: 5.99348
  Sterimol/B4: 8.07985  Sterimol/L: 16.9929 
 
 Surface and Volume Properties
  Accessible surface: 637.227  Positive charged surface: 382.98  Negative charged surface: 254.246  Volume: 343.75
  Hydrophobic surface: 353.18  Hydrophilic surface: 284.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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


MMs01501226
ENAMINE-ZINC03546879