MMsINC Database Search


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MMsINC code: MMs00135490

Type: Neutral
Formula: C₁₄H₁₂F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2nc(ccc2)C)ccc1

InChI:

InChI=1/C14H12F3N3O/c1-9-4-2-7-12(18-9)20-13(21)19-11-6-3-5-10(8-11)14(15,16)17/h2-8H,1H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9654 kcal/mol

Physical Properties
Molecular Weight: 295.264 g/mol	logS: -3.67511	SlogP: 4.36432	Reactive groups: 0

Topological Properties
Globularity: 0.0313123	Sterimol/B1: 2.00627	Sterimol/B2: 3.13085	Sterimol/B3: 3.52017
Sterimol/B4: 6.69398	Sterimol/L: 15.6914

Surface and Volume Properties
Accessible surface: 513.388	Positive charged surface: 255.059	Negative charged surface: 258.329	Volume: 250.5
Hydrophobic surface: 334.598	Hydrophilic surface: 178.79

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.