MMsINC Database Search


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MMsINC code: MMs02797907

Type: Neutral
Formula: C₁₈H₁₈F₃N₃O

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(=O)N2CCCCC2)ccc1

InChI:

InChI=1/C18H18F3N3O/c19-18(20,21)13-6-4-7-14(12-13)23-16-15(8-5-9-22-16)17(25)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2702 kcal/mol

Physical Properties
Molecular Weight: 349.356 g/mol	logS: -3.90916	SlogP: 4.7816	Reactive groups: 0

Topological Properties
Globularity: 0.0787033	Sterimol/B1: 3.91851	Sterimol/B2: 3.97628	Sterimol/B3: 5.04326
Sterimol/B4: 6.03696	Sterimol/L: 14.7801

Surface and Volume Properties
Accessible surface: 569.567	Positive charged surface: 333.852	Negative charged surface: 235.714	Volume: 309.75
Hydrophobic surface: 425.097	Hydrophilic surface: 144.47

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.