MMsINC Database Search


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MMsINC code: MMs00804513

Type: Neutral
Formula: C₉H₁₁F₃N₂O

SMILES:

FC(F)(F)c1ccc(nc1)NCCOC

InChI:

InChI=1/C9H11F3N2O/c1-15-5-4-13-8-3-2-7(6-14-8)9(10,11)12/h2-3,6H,4-5H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.111 kcal/mol

Physical Properties
Molecular Weight: 220.194 g/mol	logS: -1.43365	SlogP: 2.4702	Reactive groups: 0

Topological Properties
Globularity: 0.0339832	Sterimol/B1: 2.49084	Sterimol/B2: 3.0488	Sterimol/B3: 3.40332
Sterimol/B4: 4.12725	Sterimol/L: 13.8392

Surface and Volume Properties
Accessible surface: 417.34	Positive charged surface: 262.799	Negative charged surface: 154.542	Volume: 187.125
Hydrophobic surface: 257.201	Hydrophilic surface: 160.139

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.