MMsINC Database Search


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MMsINC code: MMs00515446

Type: Neutral
Formula: C₁₉H₁₄F₃N₃O

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(=O)Nc2ccccc2)ccc1

InChI:

InChI=1/C19H14F3N3O/c20-19(21,22)13-6-4-9-15(12-13)24-17-16(10-5-11-23-17)18(26)25-14-7-2-1-3-8-14/h1-12H,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.755 kcal/mol

Physical Properties
Molecular Weight: 357.335 g/mol	logS: -5.08486	SlogP: 5.4078	Reactive groups: 0

Topological Properties
Globularity: 0.0182683	Sterimol/B1: 2.57117	Sterimol/B2: 3.16868	Sterimol/B3: 3.40397
Sterimol/B4: 8.78414	Sterimol/L: 16.3338

Surface and Volume Properties
Accessible surface: 581.203	Positive charged surface: 288.323	Negative charged surface: 292.88	Volume: 311.125
Hydrophobic surface: 431.954	Hydrophilic surface: 149.249

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.