MMsINC Database Search


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MMsINC code: MMs02633751

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O

SMILES:

FC(F)(F)c1cc(Nc2nc(nc(c2)C)-c2ccccc2O)ccc1

InChI:

InChI=1/C18H14F3N3O/c1-11-9-16(23-13-6-4-5-12(10-13)18(19,20)21)24-17(22-11)14-7-2-3-8-15(14)25/h2-10,25H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7316 kcal/mol

Physical Properties
Molecular Weight: 345.324 g/mol	logS: -5.91297	SlogP: 5.23152	Reactive groups: 0

Topological Properties
Globularity: 0.0386201	Sterimol/B1: 2.31599	Sterimol/B2: 3.15444	Sterimol/B3: 3.73627
Sterimol/B4: 9.87525	Sterimol/L: 14.6909

Surface and Volume Properties
Accessible surface: 561.11	Positive charged surface: 278.124	Negative charged surface: 277.147	Volume: 299.625
Hydrophobic surface: 383.27	Hydrophilic surface: 177.84

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.