MMsINC Database Search


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MMsINC code: MMs02733035

Type: Neutral
Formula: C₁₈H₁₃F₃N₆

SMILES:

FC(F)(F)c1cc(ccc1)-c1[nH]ncc1-c1nnnn1-c1ccc(cc1)C

InChI:

InChI=1/C18H13F3N6/c1-11-5-7-14(8-6-11)27-17(24-25-26-27)15-10-22-23-16(15)12-3-2-4-13(9-12)18(19,20)21/h2-10H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.67 kcal/mol

Physical Properties
Molecular Weight: 370.338 g/mol	logS: -6.10068	SlogP: 4.35812	Reactive groups: 0

Topological Properties
Globularity: 0.0855052	Sterimol/B1: 2.68512	Sterimol/B2: 3.66645	Sterimol/B3: 4.78692
Sterimol/B4: 5.81953	Sterimol/L: 16.959

Surface and Volume Properties
Accessible surface: 571.079	Positive charged surface: 238.187	Negative charged surface: 301.652	Volume: 315.625
Hydrophobic surface: 371.914	Hydrophilic surface: 199.165

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.