MMsINC Database Search


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MMsINC code: MMs01605336

Type: Neutral
Formula: C₁₈H₁₅F₄N₃O₂

SMILES:

Fc1ccccc1OCCNC(=O)Cn1c2c(nc1C(F)(F)F)cccc2

InChI:

InChI=1/C18H15F4N3O2/c19-12-5-1-4-8-15(12)27-10-9-23-16(26)11-25-14-7-3-2-6-13(14)24-17(25)18(20,21)22/h1-8H,9-11H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1813 kcal/mol

Physical Properties
Molecular Weight: 381.329 g/mol	logS: -4.89923	SlogP: 3.9673	Reactive groups: 0

Topological Properties
Globularity: 0.0425383	Sterimol/B1: 3.00341	Sterimol/B2: 3.13303	Sterimol/B3: 3.91252
Sterimol/B4: 7.67332	Sterimol/L: 18.2335

Surface and Volume Properties
Accessible surface: 616.295	Positive charged surface: 309.43	Negative charged surface: 306.865	Volume: 318.625
Hydrophobic surface: 460.357	Hydrophilic surface: 155.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.