MMsINC Database Search


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MMsINC code: MMs00020599

Type: Neutral
Formula: C₇H₆F₃NO

SMILES:

FC(F)(F)c1cccnc1OC

InChI:

InChI=1/C7H6F3NO/c1-12-6-5(7(8,9)10)3-2-4-11-6/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5021 kcal/mol

Physical Properties
Molecular Weight: 177.125 g/mol	logS: -1.54493	SlogP: 2.4205	Reactive groups: 0

Topological Properties
Globularity: 0.0593463	Sterimol/B1: 2.63753	Sterimol/B2: 2.63907	Sterimol/B3: 4.24659
Sterimol/B4: 4.51498	Sterimol/L: 9.54544

Surface and Volume Properties
Accessible surface: 330.624	Positive charged surface: 191.772	Negative charged surface: 138.853	Volume: 138.875
Hydrophobic surface: 218.016	Hydrophilic surface: 112.608

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

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Ions/Tautomers related molecules: no related molecules available.