MMsINC Database Search


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MMsINC code: MMs02152127

Type: Neutral
Formula: C₂₂H₁₆FN₃O

SMILES:

Fc1ccccc1C(=O)Nc1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.49 kcal/mol

Physical Properties
Molecular Weight: 357.388 g/mol	logS: -6.5102	SlogP: 4.9307	Reactive groups: 0

Topological Properties
Globularity: 0.0124151	Sterimol/B1: 2.75525	Sterimol/B2: 2.7797	Sterimol/B3: 4.03054
Sterimol/B4: 9.22711	Sterimol/L: 17.0684

Surface and Volume Properties
Accessible surface: 614.896	Positive charged surface: 297.561	Negative charged surface: 317.334	Volume: 336.5
Hydrophobic surface: 572.386	Hydrophilic surface: 42.51

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.