MMsINC Database Search


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MMsINC code: MMs01730113

Type: Neutral
Formula: C₁₈H₁₅F₃N₂

SMILES:

FC(F)(F)c1cc(Nc2cc(nc3c2cccc3C)C)ccc1

InChI:

InChI=1/C18H15F3N2/c1-11-5-3-8-15-16(9-12(2)22-17(11)15)23-14-7-4-6-13(10-14)18(19,20)21/h3-10H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.232 kcal/mol

Physical Properties
Molecular Weight: 316.326 g/mol	logS: -5.12415	SlogP: 5.92554	Reactive groups: 0

Topological Properties
Globularity: 0.0607849	Sterimol/B1: 3.45034	Sterimol/B2: 4.06407	Sterimol/B3: 4.28634
Sterimol/B4: 5.89949	Sterimol/L: 14.5498

Surface and Volume Properties
Accessible surface: 521.389	Positive charged surface: 254.563	Negative charged surface: 261.925	Volume: 284.75
Hydrophobic surface: 406.185	Hydrophilic surface: 115.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.