MMsINC Database Search


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MMsINC code: MMs00797166

Type: Neutral
Formula: C₈H₉F₃N₂O

SMILES:

FC(F)(F)c1ccc(nc1)NCCO

InChI:

InChI=1/C8H9F3N2O/c9-8(10,11)6-1-2-7(13-5-6)12-3-4-14/h1-2,5,14H,3-4H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3817 kcal/mol

Physical Properties
Molecular Weight: 206.167 g/mol	logS: -1.08847	SlogP: 1.8161	Reactive groups: 0

Topological Properties
Globularity: 0.0344623	Sterimol/B1: 2.46942	Sterimol/B2: 2.65154	Sterimol/B3: 2.83923
Sterimol/B4: 4.74054	Sterimol/L: 12.5448

Surface and Volume Properties
Accessible surface: 379.304	Positive charged surface: 214.875	Negative charged surface: 164.429	Volume: 166.75
Hydrophobic surface: 177.309	Hydrophilic surface: 201.995

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.