MMsINC Database Search


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MMsINC code: MMs01072755

Type: Neutral
Formula: C₁₈H₁₅F₃N₂

SMILES:

FC(F)(F)c1cc(Nc2cc(nc3c2cc(cc3)C)C)ccc1

InChI:

InChI=1/C18H15F3N2/c1-11-6-7-16-15(8-11)17(9-12(2)22-16)23-14-5-3-4-13(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)=102.634 kcal/mol

Physical Properties
Molecular Weight: 316.326 g/mol	logS: -5.4376	SlogP: 5.92554	Reactive groups: 0

Topological Properties
Globularity: 0.0512574	Sterimol/B1: 2.07587	Sterimol/B2: 3.15784	Sterimol/B3: 3.98971
Sterimol/B4: 9.03387	Sterimol/L: 15.0542

Surface and Volume Properties
Accessible surface: 541.478	Positive charged surface: 263.252	Negative charged surface: 273.051	Volume: 286.375
Hydrophobic surface: 410.64	Hydrophilic surface: 130.838

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.