MMsINC Database Search


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MMsINC code: MMs03194067

Type: Neutral
Formula: C₈H₇F₃N₂O

SMILES:

FC(F)(F)CC(=O)Nc1ncccc1

InChI:

InChI=1/C8H7F3N2O/c9-8(10,11)5-7(14)13-6-3-1-2-4-12-6/h1-4H,5H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5326 kcal/mol

Physical Properties
Molecular Weight: 204.151 g/mol	logS: -1.605	SlogP: 2.3924	Reactive groups: 1

Topological Properties
Globularity: 0.0241117	Sterimol/B1: 2.61795	Sterimol/B2: 2.65544	Sterimol/B3: 3.08122
Sterimol/B4: 4.73917	Sterimol/L: 12.5363

Surface and Volume Properties
Accessible surface: 367.102	Positive charged surface: 186.528	Negative charged surface: 180.574	Volume: 161.125
Hydrophobic surface: 209.864	Hydrophilic surface: 157.238

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.