MMsINC Database Search


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MMsINC code: MMs02123325

Type: Neutral
Formula: C₁₁H₉F₃N₂O₂

SMILES:

FC(F)(F)COc1ccc(cc1)C(=O)NCC#N

InChI:

InChI=1/C11H9F3N2O2/c12-11(13,14)7-18-9-3-1-8(2-4-9)10(17)16-6-5-15/h1-4H,6-7H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9201 kcal/mol

Physical Properties
Molecular Weight: 258.199 g/mol	logS: -3.04175	SlogP: 2.30098	Reactive groups: 0

Topological Properties
Globularity: 0.0165681	Sterimol/B1: 2.44301	Sterimol/B2: 2.63641	Sterimol/B3: 2.63973
Sterimol/B4: 6.56061	Sterimol/L: 14.8986

Surface and Volume Properties
Accessible surface: 454.836	Positive charged surface: 204.151	Negative charged surface: 250.686	Volume: 211
Hydrophobic surface: 203.387	Hydrophilic surface: 251.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.