MMsINC Database Search


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MMsINC code: MMs02140783

Type: Neutral
Formula: C₁₃H₁₀F₃N₃O₂

SMILES:

FC(F)(F)Oc1ccc(NC(=O)Nc2cccnc2)cc1

InChI:

InChI=1/C13H10F3N3O2/c14-13(15,16)21-11-5-3-9(4-6-11)18-12(20)19-10-2-1-7-17-8-10/h1-8H,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9625 kcal/mol

Physical Properties
Molecular Weight: 297.236 g/mol	logS: -3.18324	SlogP: 4.0441	Reactive groups: 0

Topological Properties
Globularity: 0.0375574	Sterimol/B1: 2.32778	Sterimol/B2: 2.42058	Sterimol/B3: 3.91996
Sterimol/B4: 5.03384	Sterimol/L: 16.9004

Surface and Volume Properties
Accessible surface: 488.033	Positive charged surface: 262.375	Negative charged surface: 225.658	Volume: 240
Hydrophobic surface: 295.498	Hydrophilic surface: 192.535

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.