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IBS-ZINC00521824

MMsINC code: MMs01745189

Type: Tautomer
Formula: C19H14F3N2+
SMILES:   FC(F)(F)c1[nH+]c2c(n1Cc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C19H13F3N2/c20-19(21,22)18-23-16-10-3-4-11-17(16)24(18)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.329 g/mol  logS: -6.20835  SlogP: 5.2536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206893  Sterimol/B1: 3.48019  Sterimol/B2: 4.75532  Sterimol/B3: 5.16237
  Sterimol/B4: 5.84928  Sterimol/L: 13.3037 
 
 Surface and Volume Properties
  Accessible surface: 524.158  Positive charged surface: 250.754  Negative charged surface: 266.501  Volume: 295.125
  Hydrophobic surface: 390.214  Hydrophilic surface: 133.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1

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MMs01745188
IBS-ZINC00521824