MMsINC Database Search


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MMsINC code: MMs02795790

Type: Neutral
Formula: C₁₇H₁₃F₃N₄O

SMILES:

FC(F)(F)c1nc(Nc2cc(NC(=O)C)ccc2)c2c(n1)cccc2

InChI:

InChI=1/C17H13F3N4O/c1-10(25)21-11-5-4-6-12(9-11)22-15-13-7-2-3-8-14(13)23-16(24-15)17(18,19)20/h2-9H,1H3,(H,21,25)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.471 kcal/mol

Physical Properties
Molecular Weight: 346.312 g/mol	logS: -5.16382	SlogP: 4.6621	Reactive groups: 0

Topological Properties
Globularity: 0.054126	Sterimol/B1: 2.37439	Sterimol/B2: 3.7798	Sterimol/B3: 4.25058
Sterimol/B4: 7.1284	Sterimol/L: 15.6754

Surface and Volume Properties
Accessible surface: 558.949	Positive charged surface: 272.69	Negative charged surface: 281.269	Volume: 293
Hydrophobic surface: 359.829	Hydrophilic surface: 199.12

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.