MMsINC Database Search


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MMsINC code: MMs00042314

Type: Neutral
Formula: C₁₂H₁₅F₃N₂

SMILES:

FC(F)(F)c1cc(N)c(N2CCCCC2)cc1

InChI:

InChI=1/C12H15F3N2/c13-12(14,15)9-4-5-11(10(16)8-9)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1224 kcal/mol

Physical Properties
Molecular Weight: 244.26 g/mol	logS: -2.84387	SlogP: 3.5894	Reactive groups: 0

Topological Properties
Globularity: 0.119526	Sterimol/B1: 2.48585	Sterimol/B2: 3.60146	Sterimol/B3: 3.63778
Sterimol/B4: 5.94071	Sterimol/L: 12.9984

Surface and Volume Properties
Accessible surface: 430.15	Positive charged surface: 254.094	Negative charged surface: 176.056	Volume: 219.125
Hydrophobic surface: 267.382	Hydrophilic surface: 162.768

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