MMsINC Database Search


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MMsINC code: MMs03454026

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)CNC(=O)N1C(CC1=O)Cc1ncccc1

InChI:

InChI=1/C18H16F3N3O2/c19-18(20,21)13-6-4-12(5-7-13)11-23-17(26)24-15(10-16(24)25)9-14-3-1-2-8-22-14/h1-8,15H,9-11H2,(H,23,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6966 kcal/mol

Physical Properties
Molecular Weight: 363.339 g/mol	logS: -3.46501	SlogP: 3.73147	Reactive groups: 0

Topological Properties
Globularity: 0.0880718	Sterimol/B1: 2.79005	Sterimol/B2: 2.90261	Sterimol/B3: 4.80283
Sterimol/B4: 8.15632	Sterimol/L: 15.4022

Surface and Volume Properties
Accessible surface: 585.312	Positive charged surface: 278.422	Negative charged surface: 253.645	Volume: 314.875
Hydrophobic surface: 403.138	Hydrophilic surface: 182.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.