MMsINC Database Search


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MMsINC code: MMs01190769

Type: Neutral
Formula: C₁₇H₁₄F₃N₃

SMILES:

FC(F)(F)c1cc(Nc2nc(nc3c2cccc3)CC)ccc1

InChI:

InChI=1/C17H14F3N3/c1-2-15-22-14-9-4-3-8-13(14)16(23-15)21-12-7-5-6-11(10-12)17(18,19)20/h3-10H,2H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3733 kcal/mol

Physical Properties
Molecular Weight: 317.314 g/mol	logS: -5.31661	SlogP: 5.26607	Reactive groups: 0

Topological Properties
Globularity: 0.0679605	Sterimol/B1: 2.51839	Sterimol/B2: 2.56885	Sterimol/B3: 4.56921
Sterimol/B4: 9.19862	Sterimol/L: 14.8699

Surface and Volume Properties
Accessible surface: 535.937	Positive charged surface: 259.888	Negative charged surface: 270.084	Volume: 281.875
Hydrophobic surface: 370.879	Hydrophilic surface: 165.058

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

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Ions/Tautomers related molecules: no related molecules available.