MMsINC Database Search


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MMsINC code: MMs00105801

Type: Neutral
Formula: C₁₃H₁₀F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2ncccc2)ccc1

InChI:

InChI=1/C13H10F3N3O/c14-13(15,16)9-4-3-5-10(8-9)18-12(20)19-11-6-1-2-7-17-11/h1-8H,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1959 kcal/mol

Physical Properties
Molecular Weight: 281.237 g/mol	logS: -3.36172	SlogP: 4.0559	Reactive groups: 0

Topological Properties
Globularity: 0.0268506	Sterimol/B1: 2.93688	Sterimol/B2: 3.11545	Sterimol/B3: 3.36413
Sterimol/B4: 4.9231	Sterimol/L: 15.6641

Surface and Volume Properties
Accessible surface: 483.868	Positive charged surface: 243.009	Negative charged surface: 240.859	Volume: 231.75
Hydrophobic surface: 301.281	Hydrophilic surface: 182.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.