MMsINC Database Search


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MMsINC code: MMs01128820

Type: Neutral
Formula: C₂₂H₁₆F₃N₃

SMILES:

FC(F)(F)c1cc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C22H16F3N3/c1-14-9-11-15(12-10-14)20-27-19-8-3-2-7-18(19)21(28-20)26-17-6-4-5-16(13-17)22(23,24)25/h2-13H,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8446 kcal/mol

Physical Properties
Molecular Weight: 379.385 g/mol	logS: -8.28213	SlogP: 6.67912	Reactive groups: 0

Topological Properties
Globularity: 0.0332143	Sterimol/B1: 3.32576	Sterimol/B2: 3.43278	Sterimol/B3: 3.4746
Sterimol/B4: 10.7161	Sterimol/L: 15.6838

Surface and Volume Properties
Accessible surface: 607.546	Positive charged surface: 279.155	Negative charged surface: 318.162	Volume: 342.75
Hydrophobic surface: 464.428	Hydrophilic surface: 143.118

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.