MMsINC Database Search


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MMsINC code: MMs01350344

Type: Neutral
Formula: C₁₇H₁₀F₃N₃O

SMILES:

FC(F)(F)c1cc(Nc2ncnc3c2oc2c3cccc2)ccc1

InChI:

InChI=1/C17H10F3N3O/c18-17(19,20)10-4-3-5-11(8-10)23-16-15-14(21-9-22-16)12-6-1-2-7-13(12)24-15/h1-9H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1906 kcal/mol

Physical Properties
Molecular Weight: 329.281 g/mol	logS: -6.53668	SlogP: 5.4499	Reactive groups: 0

Topological Properties
Globularity: 0.0240908	Sterimol/B1: 3.00547	Sterimol/B2: 3.53679	Sterimol/B3: 4.06119
Sterimol/B4: 4.96924	Sterimol/L: 16.0631

Surface and Volume Properties
Accessible surface: 530.034	Positive charged surface: 261.339	Negative charged surface: 263.445	Volume: 274.625
Hydrophobic surface: 341.295	Hydrophilic surface: 188.739

Pharmacophoric Properties
Hydrogen bond donors: 1	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.