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MMsINC code: MMs01976371

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂

SMILES:

FC(F)(F)c1nc(NC(C(O)=O)c2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C17H12F3N3O2/c18-17(19,20)16-21-12-9-5-4-8-11(12)14(23-16)22-13(15(24)25)10-6-2-1-3-7-10/h1-9,13H,(H,24,25)(H,21,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.84 kcal/mol

Physical Properties
Molecular Weight: 347.296 g/mol	logS: -4.89425	SlogP: 4.2934	Reactive groups: 0

Topological Properties
Globularity: 0.0918717	Sterimol/B1: 2.57888	Sterimol/B2: 4.39265	Sterimol/B3: 5.06052
Sterimol/B4: 6.62378	Sterimol/L: 14.4154

Surface and Volume Properties
Accessible surface: 552.859	Positive charged surface: 239.078	Negative charged surface: 308.74	Volume: 287.875
Hydrophobic surface: 331.114	Hydrophilic surface: 221.745

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01976372
IFLAB-ZINC00151342