MMsINC Database Search


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MMsINC code: MMs01144343

Type: Neutral
Formula: C₂₂H₁₅F₂N₃O

SMILES:

Fc1ccc(NC(=O)c2n(nc(c2)-c2ccccc2)-c2ccc(F)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.749 kcal/mol

Physical Properties
Molecular Weight: 375.378 g/mol	logS: -6.64684	SlogP: 5.0698	Reactive groups: 0

Topological Properties
Globularity: 0.0331563	Sterimol/B1: 3.24501	Sterimol/B2: 3.45822	Sterimol/B3: 3.93465
Sterimol/B4: 9.39862	Sterimol/L: 17.4273

Surface and Volume Properties
Accessible surface: 627.444	Positive charged surface: 303.234	Negative charged surface: 324.21	Volume: 340.625
Hydrophobic surface: 583.935	Hydrophilic surface: 43.509

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.