MMsINC Database Search


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MMsINC code: MMs02019492

Type: Neutral
Formula: C₂₁H₁₄F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H14F3N3O/c22-21(23,24)15-5-3-4-14(12-15)20(28)25-16-10-8-13(9-11-16)19-26-17-6-1-2-7-18(17)27-19/h1-12H,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9505 kcal/mol

Physical Properties
Molecular Weight: 381.357 g/mol	logS: -7.51678	SlogP: 5.8125	Reactive groups: 0

Topological Properties
Globularity: 0.00967287	Sterimol/B1: 2.92244	Sterimol/B2: 3.14487	Sterimol/B3: 4.27453
Sterimol/B4: 4.35788	Sterimol/L: 20.9085

Surface and Volume Properties
Accessible surface: 622.511	Positive charged surface: 280.725	Negative charged surface: 341.785	Volume: 330.625
Hydrophobic surface: 447.769	Hydrophilic surface: 174.742

Pharmacophoric Properties
Hydrogen bond donors: 3	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.