MMsINC Database Search


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MMsINC code: MMs02612626

Type: Neutral
Formula: C₁₉H₁₂F₃N₃

SMILES:

FC(F)(F)c1ccc(cc1)-c1n[nH]cc1-c1c2c(ncc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.472 kcal/mol

Physical Properties
Molecular Weight: 339.32 g/mol	logS: -6.28757	SlogP: 5.6222	Reactive groups: 0

Topological Properties
Globularity: 0.323556	Sterimol/B1: 2.44949	Sterimol/B2: 3.81976	Sterimol/B3: 6.82421
Sterimol/B4: 7.78167	Sterimol/L: 12.0055

Surface and Volume Properties
Accessible surface: 528.282	Positive charged surface: 262.769	Negative charged surface: 263.442	Volume: 296
Hydrophobic surface: 323.89	Hydrophilic surface: 204.392

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.