MMsINC Database Search


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MMsINC code: MMs01290484

Type: Tautomer
Formula: C₁₀H₉F₃N₂

SMILES:

FC(F)(F)c1cc2nc(n(c2cc1)C)C

InChI:

InChI=1/C10H9F3N2/c1-6-14-8-5-7(10(11,12)13)3-4-9(8)15(6)2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.479 kcal/mol

Physical Properties
Molecular Weight: 214.19 g/mol	logS: -2.74743	SlogP: 3.57122	Reactive groups: 0

Topological Properties
Globularity: 0.0304898	Sterimol/B1: 2.4441	Sterimol/B2: 2.51196	Sterimol/B3: 2.82039
Sterimol/B4: 5.38652	Sterimol/L: 11.6592

Surface and Volume Properties
Accessible surface: 388.417	Positive charged surface: 190.323	Negative charged surface: 198.093	Volume: 179.875
Hydrophobic surface: 260.163	Hydrophilic surface: 128.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01290483
ENAMINE-ZINC03109284