MMsINC Database Search


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MMsINC code: MMs01687944

Type: Neutral
Formula: C₂₂H₁₅F₂N₃O

SMILES:

Fc1cc(NC(=O)c2cn(nc2-c2ccccc2)-c2ccccc2)ccc1F

InChI:

InChI=1/C22H15F2N3O/c23-19-12-11-16(13-20(19)24)25-22(28)18-14-27(17-9-5-2-6-10-17)26-21(18)15-7-3-1-4-8-15/h1-14H,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.697 kcal/mol

Physical Properties
Molecular Weight: 375.378 g/mol	logS: -6.49392	SlogP: 5.0698	Reactive groups: 0

Topological Properties
Globularity: 0.0275834	Sterimol/B1: 2.44449	Sterimol/B2: 2.75442	Sterimol/B3: 3.34922
Sterimol/B4: 10.5958	Sterimol/L: 17.2166

Surface and Volume Properties
Accessible surface: 630.008	Positive charged surface: 302.839	Negative charged surface: 327.168	Volume: 342.875
Hydrophobic surface: 580.298	Hydrophilic surface: 49.71

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.