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MMsINC code: MMs00547844

Type: Tautomer
Formula: C₈H₇F₃N₃+

SMILES:

FC(F)(F)c1[nH+]c2c([nH]1)cccc2N

InChI:

InChI=1/C8H6F3N3/c9-8(10,11)7-13-5-3-1-2-4(12)6(5)14-7/h1-3H,12H2,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.738 kcal/mol

Physical Properties
Molecular Weight: 202.159 g/mol	logS: -2.38944	SlogP: 1.8945	Reactive groups: 0

Topological Properties
Globularity: 0.0194764	Sterimol/B1: 2.58679	Sterimol/B2: 2.58748	Sterimol/B3: 3.07987
Sterimol/B4: 5.70059	Sterimol/L: 10.6614

Surface and Volume Properties
Accessible surface: 360.128	Positive charged surface: 185.438	Negative charged surface: 174.691	Volume: 160.75
Hydrophobic surface: 125.162	Hydrophilic surface: 234.966

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00547843
CHEMBLOCK-ZINC04343165