MMsINC Database Search


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MMsINC code: MMs00047415

Type: Neutral
Formula: C₉H₇F₆N

SMILES:

FC(F)(F)c1cc(cc(N)c1C)C(F)(F)F

InChI:

InChI=1/C9H7F6N/c1-4-6(9(13,14)15)2-5(3-7(4)16)8(10,11)12/h2-3H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4129 kcal/mol

Physical Properties
Molecular Weight: 243.15 g/mol	logS: -3.37933	SlogP: 4.23782	Reactive groups: 0

Topological Properties
Globularity: 0.0622112	Sterimol/B1: 2.63351	Sterimol/B2: 2.81789	Sterimol/B3: 4.32356
Sterimol/B4: 5.29484	Sterimol/L: 9.80513

Surface and Volume Properties
Accessible surface: 369.537	Positive charged surface: 115.244	Negative charged surface: 254.293	Volume: 173.25
Hydrophobic surface: 123.991	Hydrophilic surface: 245.546

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.