MMsINC Database Search


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MMsINC code: MMs01976368

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O

SMILES:

FC(F)(F)c1nc(Nc2ccc(cc2)C(=O)C)c2c(n1)cccc2

InChI:

InChI=1/C17H12F3N3O/c1-10(24)11-6-8-12(9-7-11)21-15-13-4-2-3-5-14(13)22-16(23-15)17(18,19)20/h2-9H,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.779 kcal/mol

Physical Properties
Molecular Weight: 331.297 g/mol	logS: -5.26664	SlogP: 4.9063	Reactive groups: 0

Topological Properties
Globularity: 0.0330536	Sterimol/B1: 2.54719	Sterimol/B2: 3.66983	Sterimol/B3: 5.04186
Sterimol/B4: 5.08341	Sterimol/L: 16.2717

Surface and Volume Properties
Accessible surface: 536.444	Positive charged surface: 243.085	Negative charged surface: 289.178	Volume: 281.5
Hydrophobic surface: 349.042	Hydrophilic surface: 187.402

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.