MMsINC Database Search


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MMsINC code: MMs02733036

Type: Neutral
Formula: C₁₈H₁₃F₃N₆

SMILES:

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

InChI:

InChI=1/C18H13F3N6/c1-11-2-8-14(9-3-11)27-17(24-25-26-27)15-10-22-23-16(15)12-4-6-13(7-5-12)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)=108.572 kcal/mol

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

Topological Properties
Globularity: 0.10096	Sterimol/B1: 2.3394	Sterimol/B2: 4.71771	Sterimol/B3: 4.79485
Sterimol/B4: 5.52519	Sterimol/L: 16.7896

Surface and Volume Properties
Accessible surface: 568.306	Positive charged surface: 236.874	Negative charged surface: 300.661	Volume: 314.25
Hydrophobic surface: 368.693	Hydrophilic surface: 199.613

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.