MMsINC Database Search


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MMsINC code: MMs01232766

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O

SMILES:

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

InChI:

InChI=1/C17H14F3N3O/c1-10(15-22-13-7-2-3-8-14(13)23-15)21-16(24)11-5-4-6-12(9-11)17(18,19)20/h2-10H,1H3,(H,21,24)(H,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5517 kcal/mol

Physical Properties
Molecular Weight: 333.313 g/mol	logS: -4.93419	SlogP: 4.4797	Reactive groups: 0

Topological Properties
Globularity: 0.0409852	Sterimol/B1: 2.18804	Sterimol/B2: 2.35184	Sterimol/B3: 4.9967
Sterimol/B4: 7.04232	Sterimol/L: 17.4938

Surface and Volume Properties
Accessible surface: 565.749	Positive charged surface: 266.659	Negative charged surface: 299.09	Volume: 290
Hydrophobic surface: 368.921	Hydrophilic surface: 196.828

Pharmacophoric Properties
Hydrogen bond donors: 3	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.