MMsINC Database Search


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MMsINC code: MMs02113112

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂

SMILES:

FC(F)(F)c1cc(Oc2nc(ncc2OC)-c2ncccc2)ccc1

InChI:

InChI=1/C17H12F3N3O2/c1-24-14-10-22-15(13-7-2-3-8-21-13)23-16(14)25-12-6-4-5-11(9-12)17(18,19)20/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.414 kcal/mol

Physical Properties
Molecular Weight: 347.296 g/mol	logS: -4.88496	SlogP: 4.6698	Reactive groups: 0

Topological Properties
Globularity: 0.121177	Sterimol/B1: 2.52961	Sterimol/B2: 4.09323	Sterimol/B3: 4.26912
Sterimol/B4: 11.5473	Sterimol/L: 13.1957

Surface and Volume Properties
Accessible surface: 569.553	Positive charged surface: 336.465	Negative charged surface: 233.088	Volume: 292.875
Hydrophobic surface: 419.227	Hydrophilic surface: 150.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.