MMsINC Database Search


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MMsINC code: MMs00048266

Type: Neutral
Formula: C₁₀H₉F₆N

SMILES:

FC(F)(F)c1cc(cc(NCC)c1)C(F)(F)F

InChI:

InChI=1/C10H9F6N/c1-2-17-8-4-6(9(11,12)13)3-7(5-8)10(14,15)16/h3-5,17H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4958 kcal/mol

Physical Properties
Molecular Weight: 257.177 g/mol	logS: -3.62165	SlogP: 4.779	Reactive groups: 0

Topological Properties
Globularity: 0.0445125	Sterimol/B1: 2.63869	Sterimol/B2: 2.81589	Sterimol/B3: 4.30457
Sterimol/B4: 5.2766	Sterimol/L: 12.0464

Surface and Volume Properties
Accessible surface: 418.87	Positive charged surface: 155.454	Negative charged surface: 263.416	Volume: 191.25
Hydrophobic surface: 169.246	Hydrophilic surface: 249.624

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.