MMsINC Database Search


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MMsINC code: MMs01559379

Type: Neutral
Formula: C₁₅H₁₀F₃N₃O

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)Nc1cc2[nH]ncc2cc1

InChI:

InChI=1/C15H10F3N3O/c16-15(17,18)11-4-1-9(2-5-11)14(22)20-12-6-3-10-8-19-21-13(10)7-12/h1-8H,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1337 kcal/mol

Physical Properties
Molecular Weight: 305.259 g/mol	logS: -4.69414	SlogP: 4.1455	Reactive groups: 0

Topological Properties
Globularity: 0.0173391	Sterimol/B1: 2.097	Sterimol/B2: 2.71808	Sterimol/B3: 3.50311
Sterimol/B4: 5.39326	Sterimol/L: 16.464

Surface and Volume Properties
Accessible surface: 500.402	Positive charged surface: 224.553	Negative charged surface: 269.83	Volume: 253.875
Hydrophobic surface: 300.29	Hydrophilic surface: 200.112

Pharmacophoric Properties
Hydrogen bond donors: 3	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.