MMsINC Database Search


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MMsINC code: MMs01120468

Type: Neutral
Formula: C₉H₆F₃NO

SMILES:

FC(F)(F)c1c2NC(=O)Cc2ccc1

InChI:

InChI=1/C9H6F3NO/c10-9(11,12)6-3-1-2-5-4-7(14)13-8(5)6/h1-3H,4H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3437 kcal/mol

Physical Properties
Molecular Weight: 201.147 g/mol	logS: -2.82739	SlogP: 2.51147	Reactive groups: 0

Topological Properties
Globularity: 0.0524187	Sterimol/B1: 2.46771	Sterimol/B2: 2.63731	Sterimol/B3: 2.63981
Sterimol/B4: 5.92535	Sterimol/L: 9.87746

Surface and Volume Properties
Accessible surface: 347.62	Positive charged surface: 149.531	Negative charged surface: 198.09	Volume: 155.5
Hydrophobic surface: 176.11	Hydrophilic surface: 171.51

Pharmacophoric Properties
Hydrogen bond donors: 1	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.