MMsINC Database Search


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MMsINC code: MMs00162725

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₂

SMILES:

FC(F)(F)C1=NN(C(=O)c2ccncc2)C(O)(C1)c1ccc(cc1)CC

InChI:

InChI=1/C18H16F3N3O2/c1-2-12-3-5-14(6-4-12)17(26)11-15(18(19,20)21)23-24(17)16(25)13-7-9-22-10-8-13/h3-10,26H,2,11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.649 kcal/mol

Physical Properties
Molecular Weight: 363.339 g/mol	logS: -4.42913	SlogP: 3.98487	Reactive groups: 0

Topological Properties
Globularity: 0.12681	Sterimol/B1: 3.37009	Sterimol/B2: 4.54744	Sterimol/B3: 4.57365
Sterimol/B4: 7.68711	Sterimol/L: 14.4822

Surface and Volume Properties
Accessible surface: 573.966	Positive charged surface: 314.266	Negative charged surface: 259.699	Volume: 312.875
Hydrophobic surface: 369.13	Hydrophilic surface: 204.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.