MMsINC Database Search


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MMsINC code: MMs02181930

Type: Neutral
Formula: C₈H₇F₃N₂O

SMILES:

FC(F)(F)C(=O)Nc1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4916 kcal/mol

Physical Properties
Molecular Weight: 204.151 g/mol	logS: -2.39084	SlogP: 2.1895	Reactive groups: 0

Topological Properties
Globularity: 0.0303012	Sterimol/B1: 2.49647	Sterimol/B2: 2.53313	Sterimol/B3: 2.94057
Sterimol/B4: 5.75076	Sterimol/L: 11.0264

Surface and Volume Properties
Accessible surface: 365.049	Positive charged surface: 161.042	Negative charged surface: 204.006	Volume: 160.375
Hydrophobic surface: 147.871	Hydrophilic surface: 217.178

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.