MMsINC Database Search


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MMsINC code: MMs00796846

Type: Neutral
Formula: C₉H₁₁F₃N₂O

SMILES:

FC(F)(F)c1ccc(nc1)NCCCO

InChI:

InChI=1/C9H11F3N2O/c10-9(11,12)7-2-3-8(14-6-7)13-4-1-5-15/h2-3,6,15H,1,4-5H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1409 kcal/mol

Physical Properties
Molecular Weight: 220.194 g/mol	logS: -1.29024	SlogP: 2.2062	Reactive groups: 0

Topological Properties
Globularity: 0.0235745	Sterimol/B1: 2.3764	Sterimol/B2: 2.51961	Sterimol/B3: 2.81389
Sterimol/B4: 4.61542	Sterimol/L: 14.4775

Surface and Volume Properties
Accessible surface: 412.739	Positive charged surface: 239.987	Negative charged surface: 172.752	Volume: 184.25
Hydrophobic surface: 208.413	Hydrophilic surface: 204.326

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.