MMsINC Database Search


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MMsINC code: MMs01072599

Type: Neutral
Formula: C₉H₅F₃N₂O

SMILES:

FC(F)(F)C(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C9H5F3N2O/c10-9(11,12)8(15)14-7-3-1-6(5-13)2-4-7/h1-4H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0662 kcal/mol

Physical Properties
Molecular Weight: 214.146 g/mol	logS: -3.02089	SlogP: 2.47898	Reactive groups: 0

Topological Properties
Globularity: 0.0275055	Sterimol/B1: 2.49673	Sterimol/B2: 2.63811	Sterimol/B3: 2.76818
Sterimol/B4: 5.10052	Sterimol/L: 13.1138

Surface and Volume Properties
Accessible surface: 381.164	Positive charged surface: 137.419	Negative charged surface: 243.744	Volume: 167.875
Hydrophobic surface: 145.536	Hydrophilic surface: 235.628

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.