MMsINC Database Search


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MMsINC code: MMs01667490

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₂

SMILES:

FC(F)(F)Oc1ccc(cc1)C(=O)Nc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C18H16F3N3O2/c1-2-11-24-15-6-4-3-5-14(15)22-17(24)23-16(25)12-7-9-13(10-8-12)26-18(19,20)21/h3-10H,2,11H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9274 kcal/mol

Physical Properties
Molecular Weight: 363.339 g/mol	logS: -5.98863	SlogP: 5.2835	Reactive groups: 0

Topological Properties
Globularity: 0.0200808	Sterimol/B1: 2.0276	Sterimol/B2: 2.4299	Sterimol/B3: 3.40184
Sterimol/B4: 9.07935	Sterimol/L: 18.1118

Surface and Volume Properties
Accessible surface: 592.945	Positive charged surface: 293.348	Negative charged surface: 299.597	Volume: 313.75
Hydrophobic surface: 388.776	Hydrophilic surface: 204.169

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.