MMsINC Database Search


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MMsINC code: MMs01340077

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(NC(=O)COc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C17H12F3N3O2/c18-17(19,20)11-5-7-12(8-6-11)23-15(24)9-25-16-13-3-1-2-4-14(13)21-10-22-16/h1-8,10H,9H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9666 kcal/mol

Physical Properties
Molecular Weight: 347.296 g/mol	logS: -5.54904	SlogP: 3.9776	Reactive groups: 0

Topological Properties
Globularity: 0.0130228	Sterimol/B1: 2.55135	Sterimol/B2: 2.56883	Sterimol/B3: 3.00734
Sterimol/B4: 7.40035	Sterimol/L: 18.0991

Surface and Volume Properties
Accessible surface: 566.885	Positive charged surface: 287.809	Negative charged surface: 273.54	Volume: 289.75
Hydrophobic surface: 350.019	Hydrophilic surface: 216.866

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.