MMsINC Database Search


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MMsINC code: MMs01239765

Type: Tautomer
Formula: C₁₆H₁₄F₃N₂+

SMILES:

FC(F)(F)c1[nH+]c2c(n1Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C16H13F3N2/c1-11-6-8-12(9-7-11)10-21-14-5-3-2-4-13(14)20-15(21)16(17,18)19/h2-9H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3548 kcal/mol

Physical Properties
Molecular Weight: 291.296 g/mol	logS: -4.80439	SlogP: 4.40882	Reactive groups: 0

Topological Properties
Globularity: 0.13793	Sterimol/B1: 2.43325	Sterimol/B2: 3.16425	Sterimol/B3: 4.83196
Sterimol/B4: 6.56061	Sterimol/L: 14.2496

Surface and Volume Properties
Accessible surface: 483.742	Positive charged surface: 263.855	Negative charged surface: 219.887	Volume: 264.25
Hydrophobic surface: 357.75	Hydrophilic surface: 125.992

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01239764
ENAMINE-ZINC01384039