MMsINC Database Search


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MMsINC code: MMs02716603

Type: Neutral
Formula: C₂₂H₁₆FN₃O

SMILES:

Fc1cc(NC(=O)c2cnn(c2-c2ccccc2)-c2ccccc2)ccc1

InChI:

InChI=1/C22H16FN3O/c23-17-10-7-11-18(14-17)25-22(27)20-15-24-26(19-12-5-2-6-13-19)21(20)16-8-3-1-4-9-16/h1-15H,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.405 kcal/mol

Physical Properties
Molecular Weight: 357.388 g/mol	logS: -6.19894	SlogP: 4.9307	Reactive groups: 0

Topological Properties
Globularity: 0.0428432	Sterimol/B1: 2.55505	Sterimol/B2: 3.02128	Sterimol/B3: 3.21083
Sterimol/B4: 8.55055	Sterimol/L: 17.5322

Surface and Volume Properties
Accessible surface: 600.708	Positive charged surface: 323.739	Negative charged surface: 276.968	Volume: 339.25
Hydrophobic surface: 560.054	Hydrophilic surface: 40.654

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.