MMsINC Database Search


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MMsINC code: MMs01274233

Type: Neutral
Formula: C₁₁H₁₁F₃N₂

SMILES:

FC(F)(F)c1ccc(\N=C/2\NCCC\2)cc1

InChI:

InChI=1/C11H11F3N2/c12-11(13,14)8-3-5-9(6-4-8)16-10-2-1-7-15-10/h3-6H,1-2,7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6465 kcal/mol

Physical Properties
Molecular Weight: 228.217 g/mol	logS: -2.97082	SlogP: 3.4303	Reactive groups: 0

Topological Properties
Globularity: 0.0718768	Sterimol/B1: 2.32173	Sterimol/B2: 2.61821	Sterimol/B3: 3.97387
Sterimol/B4: 5.06712	Sterimol/L: 13.1705

Surface and Volume Properties
Accessible surface: 413.467	Positive charged surface: 226.085	Negative charged surface: 187.383	Volume: 197.375
Hydrophobic surface: 246.289	Hydrophilic surface: 167.178

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.