MMsINC Database Search


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MMsINC code: MMs02612473

Type: Neutral
Formula: C₂₀H₁₄F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)Cn1ncc(c1)-c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H14F3N3/c21-20(22,23)17-6-3-4-14(10-17)12-26-13-16(11-24-26)19-9-8-15-5-1-2-7-18(15)25-19/h1-11,13H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1673 kcal/mol

Physical Properties
Molecular Weight: 353.347 g/mol	logS: -5.5231	SlogP: 5.7433	Reactive groups: 0

Topological Properties
Globularity: 0.0726165	Sterimol/B1: 3.43078	Sterimol/B2: 3.8776	Sterimol/B3: 4.43836
Sterimol/B4: 5.48246	Sterimol/L: 17.2987

Surface and Volume Properties
Accessible surface: 594.737	Positive charged surface: 284.266	Negative charged surface: 304.935	Volume: 314.625
Hydrophobic surface: 438.09	Hydrophilic surface: 156.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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.