MMsINC Database Search


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MMsINC code: MMs02815759

Type: Neutral
Formula: C₈H₅F₃N₂

SMILES:

FC(F)(F)c1c2nc[nH]c2ccc1

InChI:

InChI=1/C8H5F3N2/c9-8(10,11)5-2-1-3-6-7(5)13-4-12-6/h1-4H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8281 kcal/mol

Physical Properties
Molecular Weight: 186.136 g/mol	logS: -2.86113	SlogP: 2.8932	Reactive groups: 0

Topological Properties
Globularity: 0.036652	Sterimol/B1: 2.51512	Sterimol/B2: 2.63671	Sterimol/B3: 2.64043
Sterimol/B4: 5.83132	Sterimol/L: 9.53135

Surface and Volume Properties
Accessible surface: 330.735	Positive charged surface: 154.729	Negative charged surface: 176.006	Volume: 144.875
Hydrophobic surface: 185.664	Hydrophilic surface: 145.071

Pharmacophoric Properties
Hydrogen bond donors: 2	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.