MMsINC Database Search


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MMsINC code: MMs01682228

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O

SMILES:

FC(F)(F)c1ccc(nc1)N\N=C(\C)/c1ccc2c(cccc2)c1O

InChI:

InChI=1/C18H14F3N3O/c1-11(14-8-6-12-4-2-3-5-15(12)17(14)25)23-24-16-9-7-13(10-22-16)18(19,20)21/h2-10,25H,1H3,(H,22,24)/b23-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.637 kcal/mol

Physical Properties
Molecular Weight: 345.324 g/mol	logS: -4.93867	SlogP: 5.1068	Reactive groups: 0

Topological Properties
Globularity: 0.00722202	Sterimol/B1: 1.969	Sterimol/B2: 2.50936	Sterimol/B3: 2.78058
Sterimol/B4: 8.49035	Sterimol/L: 17.2049

Surface and Volume Properties
Accessible surface: 562.81	Positive charged surface: 278.487	Negative charged surface: 273.702	Volume: 299.125
Hydrophobic surface: 397.898	Hydrophilic surface: 164.912

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.