MMsINC Database Search


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MMsINC code: MMs02111441

Type: Neutral
Formula: C₁₆H₉F₆N₃

SMILES:

FC(F)(F)c1cc(nc2nc(Nc3ccccc3)ccc12)C(F)(F)F

InChI:

InChI=1/C16H9F6N3/c17-15(18,19)11-8-12(16(20,21)22)24-14-10(11)6-7-13(25-14)23-9-4-2-1-3-5-9/h1-8H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.107 kcal/mol

Physical Properties
Molecular Weight: 357.257 g/mol	logS: -6.6225	SlogP: 6.034	Reactive groups: 0

Topological Properties
Globularity: 0.0331364	Sterimol/B1: 2.74729	Sterimol/B2: 2.80871	Sterimol/B3: 4.03019
Sterimol/B4: 6.35426	Sterimol/L: 14.7185

Surface and Volume Properties
Accessible surface: 523.227	Positive charged surface: 185.806	Negative charged surface: 332.978	Volume: 268.875
Hydrophobic surface: 274.774	Hydrophilic surface: 248.453

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.