MMsINC Database Search


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MMsINC code: MMs02612625

Type: Neutral
Formula: C₁₉H₁₂F₃N₃

SMILES:

FC(F)(F)c1ccc(cc1)-c1n[nH]cc1-c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H12F3N3/c20-19(21,22)14-8-5-13(6-9-14)18-15(11-23-25-18)17-10-7-12-3-1-2-4-16(12)24-17/h1-11H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.94 kcal/mol

Physical Properties
Molecular Weight: 339.32 g/mol	logS: -6.25637	SlogP: 5.6222	Reactive groups: 0

Topological Properties
Globularity: 0.0484782	Sterimol/B1: 2.60309	Sterimol/B2: 2.64251	Sterimol/B3: 3.32312
Sterimol/B4: 9.97249	Sterimol/L: 13.1302

Surface and Volume Properties
Accessible surface: 517.989	Positive charged surface: 219.737	Negative charged surface: 292.845	Volume: 293.625
Hydrophobic surface: 320.058	Hydrophilic surface: 197.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.