MMsINC Database Search


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MMsINC code: MMs00638278

Type: Neutral
Formula: C₂₁H₁₆F₃N₃

SMILES:

FC(F)(F)c1c2c(nc(c1)C)n(nc2-c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H16F3N3/c1-14-12-17(21(22,23)24)18-19(16-10-6-3-7-11-16)26-27(20(18)25-14)13-15-8-4-2-5-9-15/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.357 kcal/mol

Physical Properties
Molecular Weight: 367.374 g/mol	logS: -7.07355	SlogP: 6.05172	Reactive groups: 0

Topological Properties
Globularity: 0.134739	Sterimol/B1: 2.11005	Sterimol/B2: 3.74837	Sterimol/B3: 4.06976
Sterimol/B4: 9.97388	Sterimol/L: 14.4082

Surface and Volume Properties
Accessible surface: 583.78	Positive charged surface: 313.243	Negative charged surface: 266.297	Volume: 333.25
Hydrophobic surface: 490.531	Hydrophilic surface: 93.249

Pharmacophoric Properties
Hydrogen bond donors: 0	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.