MMsINC Database Search


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MMsINC code: MMs02249648

Type: Neutral
Formula: C₂₁H₁₃F₃N₂

SMILES:

FC(F)(F)c1c2nc(c(nc2ccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H13F3N2/c22-21(23,24)16-12-7-13-17-20(16)26-19(15-10-5-2-6-11-15)18(25-17)14-8-3-1-4-9-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.842 kcal/mol

Physical Properties
Molecular Weight: 350.343 g/mol	logS: -6.53099	SlogP: 6.2941	Reactive groups: 0

Topological Properties
Globularity: 0.0596097	Sterimol/B1: 2.81097	Sterimol/B2: 3.03312	Sterimol/B3: 3.5205
Sterimol/B4: 8.21774	Sterimol/L: 13.8958

Surface and Volume Properties
Accessible surface: 551.028	Positive charged surface: 260.366	Negative charged surface: 285.913	Volume: 310.5
Hydrophobic surface: 424.507	Hydrophilic surface: 126.521

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.