MMsINC Database Search


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MMsINC code: MMs01325480

Type: Tautomer
Formula: C₁₅H₁₁F₃N₂

SMILES:

FC(F)(F)c1cc(ccc1)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H11F3N2/c16-15(17,18)11-5-3-4-10(8-11)9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1335 kcal/mol

Physical Properties
Molecular Weight: 276.261 g/mol	logS: -4.49588	SlogP: 4.48397	Reactive groups: 0

Topological Properties
Globularity: 0.147599	Sterimol/B1: 2.76883	Sterimol/B2: 3.37488	Sterimol/B3: 4.94965
Sterimol/B4: 5.09388	Sterimol/L: 13.7308

Surface and Volume Properties
Accessible surface: 486.516	Positive charged surface: 229.835	Negative charged surface: 256.681	Volume: 241.375
Hydrophobic surface: 344.379	Hydrophilic surface: 142.137

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

MMs01325479
ENAMINE-ZINC03242190