MMsINC Database Search


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MMsINC code: MMs03134097

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)-c1onc(n1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H16F3N3O2/c1-12(13-5-3-2-4-6-13)23-17(26)11-16-24-18(27-25-16)14-7-9-15(10-8-14)19(20,21)22/h2-10,12H,11H2,1H3,(H,23,26)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7317 kcal/mol

Physical Properties
Molecular Weight: 375.35 g/mol	logS: -6.54299	SlogP: 4.58227	Reactive groups: 0

Topological Properties
Globularity: 0.0417547	Sterimol/B1: 2.095	Sterimol/B2: 3.72486	Sterimol/B3: 3.74542
Sterimol/B4: 6.42882	Sterimol/L: 20.781

Surface and Volume Properties
Accessible surface: 634.795	Positive charged surface: 298.164	Negative charged surface: 336.631	Volume: 327
Hydrophobic surface: 424.995	Hydrophilic surface: 209.8

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.