MMsINC Database Search


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MMsINC code: MMs02612816

Type: Neutral
Formula: C₁₅H₁₀F₃N₅

SMILES:

FC(F)(F)c1ncc(cc1)-c1nc(ncc1-c1ncncc1)C

InChI:

InChI=1/C15H10F3N5/c1-9-20-7-11(12-4-5-19-8-22-12)14(23-9)10-2-3-13(21-6-10)15(16,17)18/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2645 kcal/mol

Physical Properties
Molecular Weight: 317.274 g/mol	logS: -3.92458	SlogP: 3.63432	Reactive groups: 0

Topological Properties
Globularity: 0.0785397	Sterimol/B1: 2.25984	Sterimol/B2: 3.00892	Sterimol/B3: 3.5454
Sterimol/B4: 8.93111	Sterimol/L: 13.3416

Surface and Volume Properties
Accessible surface: 506.082	Positive charged surface: 284.994	Negative charged surface: 215.95	Volume: 265
Hydrophobic surface: 310.769	Hydrophilic surface: 195.313

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.