MMsINC Database Search


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MMsINC code: MMs02654307

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

Fc1ccccc1-c1nn(C)c(c1)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H16FN3O/c1-22-17(18(23)20-12-13-7-3-2-4-8-13)11-16(21-22)14-9-5-6-10-15(14)19/h2-11H,12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1054 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -4.47204	SlogP: 3.7818	Reactive groups: 0

Topological Properties
Globularity: 0.0448222	Sterimol/B1: 1.969	Sterimol/B2: 3.67321	Sterimol/B3: 3.68435
Sterimol/B4: 9.36234	Sterimol/L: 16.0415

Surface and Volume Properties
Accessible surface: 572.865	Positive charged surface: 338.982	Negative charged surface: 233.883	Volume: 297.625
Hydrophobic surface: 506.794	Hydrophilic surface: 66.071

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.