MMsINC Database Search


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MMsINC code: MMs01352772

Type: Neutral
Formula: C₁₅H₁₂F₃N₃O₃

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)N)=O)ccc1

InChI:

InChI=1/C15H12F3N3O3/c16-15(17,18)9-3-1-4-10(7-9)21-13-11(5-2-6-20-13)14(23)24-8-12(19)22/h1-7H,8H2,(H2,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6274 kcal/mol

Physical Properties
Molecular Weight: 339.273 g/mol	logS: -3.77516	SlogP: 2.7976	Reactive groups: 0

Topological Properties
Globularity: 0.0169112	Sterimol/B1: 2.097	Sterimol/B2: 3.77786	Sterimol/B3: 5.03732
Sterimol/B4: 6.08603	Sterimol/L: 16.4773

Surface and Volume Properties
Accessible surface: 555.032	Positive charged surface: 293.86	Negative charged surface: 261.172	Volume: 276.5
Hydrophobic surface: 288.636	Hydrophilic surface: 266.396

Pharmacophoric Properties
Hydrogen bond donors: 2	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.