MMsINC Database Search


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MMsINC code: MMs00947462

Type: Neutral
Formula: C₁₈H₁₂F₅N₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)NCc1ccc(F)cc1

InChI:

InChI=1/C18H12F5N3/c19-13-5-1-11(2-6-13)10-24-17-25-15(9-16(26-17)18(21,22)23)12-3-7-14(20)8-4-12/h1-9H,10H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0973 kcal/mol

Physical Properties
Molecular Weight: 365.305 g/mol	logS: -6.64845	SlogP: 5.6306	Reactive groups: 0

Topological Properties
Globularity: 0.0452688	Sterimol/B1: 2.42153	Sterimol/B2: 4.81811	Sterimol/B3: 5.17993
Sterimol/B4: 6.2957	Sterimol/L: 16.9523

Surface and Volume Properties
Accessible surface: 585.006	Positive charged surface: 253.488	Negative charged surface: 326.218	Volume: 301
Hydrophobic surface: 427.08	Hydrophilic surface: 157.926

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.