MMsINC Database Search


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MMsINC code: MMs00803662

Type: Neutral
Formula: C₁₀H₁₃F₃N₂O

SMILES:

FC(F)(F)c1ccc(nc1)NCCCOC

InChI:

InChI=1/C10H13F3N2O/c1-16-6-2-5-14-9-4-3-8(7-15-9)10(11,12)13/h3-4,7H,2,5-6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7509 kcal/mol

Physical Properties
Molecular Weight: 234.221 g/mol	logS: -1.63542	SlogP: 2.8603	Reactive groups: 0

Topological Properties
Globularity: 0.0202683	Sterimol/B1: 2.376	Sterimol/B2: 2.81474	Sterimol/B3: 3.22364
Sterimol/B4: 3.85938	Sterimol/L: 15.9805

Surface and Volume Properties
Accessible surface: 449.124	Positive charged surface: 286.844	Negative charged surface: 162.28	Volume: 204.5
Hydrophobic surface: 287.017	Hydrophilic surface: 162.107

Pharmacophoric Properties
Hydrogen bond donors: 1	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.