MMsINC Database Search


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MMsINC code: MMs00517784

Type: Tautomer
Formula: C₁₄H₉F₃N₂

SMILES:

FC(F)(F)c1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H9F3N2/c15-14(16,17)10-7-5-9(6-8-10)13-18-11-3-1-2-4-12(11)19-13/h1-8H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4365 kcal/mol

Physical Properties
Molecular Weight: 262.234 g/mol	logS: -5.54679	SlogP: 4.5602	Reactive groups: 0

Topological Properties
Globularity: 0.00671518	Sterimol/B1: 2.15527	Sterimol/B2: 2.81571	Sterimol/B3: 3.29812
Sterimol/B4: 4.61456	Sterimol/L: 14.6548

Surface and Volume Properties
Accessible surface: 457.472	Positive charged surface: 190.607	Negative charged surface: 266.865	Volume: 222.875
Hydrophobic surface: 319.436	Hydrophilic surface: 138.036

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:

MMs00517783
CHEMBLOCK-ZINC01235036