MMsINC Database Search


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MMsINC code: MMs02048711

Type: Neutral
Formula: C₁₇H₁₄F₃N₃

SMILES:

FC(F)(F)c1nc(Nc2ccccc2)c2c(n1)c(cc(c2)C)C

InChI:

InChI=1/C17H14F3N3/c1-10-8-11(2)14-13(9-10)15(21-12-6-4-3-5-7-12)23-16(22-14)17(18,19)20/h3-9H,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.946 kcal/mol

Physical Properties
Molecular Weight: 317.314 g/mol	logS: -5.58876	SlogP: 5.32054	Reactive groups: 0

Topological Properties
Globularity: 0.0351055	Sterimol/B1: 2.14147	Sterimol/B2: 2.70739	Sterimol/B3: 2.98286
Sterimol/B4: 8.90005	Sterimol/L: 14.5129

Surface and Volume Properties
Accessible surface: 526.594	Positive charged surface: 261.998	Negative charged surface: 259.369	Volume: 280.875
Hydrophobic surface: 388.882	Hydrophilic surface: 137.712

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.