MMsINC Database Search


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MMsINC code: MMs00975615

Type: Neutral
Formula: C₂₂H₁₂F₃N₃

SMILES:

Fc1cc2c3n(nc(c3cnc2cc1F)-c1ccccc1)-c1ccc(F)cc1

InChI:

InChI=1/C22H12F3N3/c23-14-6-8-15(9-7-14)28-22-16-10-18(24)19(25)11-20(16)26-12-17(22)21(27-28)13-4-2-1-3-5-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.863 kcal/mol

Physical Properties
Molecular Weight: 375.353 g/mol	logS: -7.25413	SlogP: 5.658	Reactive groups: 0

Topological Properties
Globularity: 0.0432656	Sterimol/B1: 3.03817	Sterimol/B2: 3.21844	Sterimol/B3: 5.39369
Sterimol/B4: 6.82986	Sterimol/L: 15.0754

Surface and Volume Properties
Accessible surface: 573.592	Positive charged surface: 267.905	Negative charged surface: 296.542	Volume: 325.5
Hydrophobic surface: 538.26	Hydrophilic surface: 35.332

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: 0

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Ions/Tautomers related molecules: no related molecules available.