MMsINC Database Search


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MMsINC code: MMs02614508

Type: Neutral
Formula: C₂₂H₁₆FN₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(Nc2ccccc2)c1)-c1ccccc1

InChI:

InChI=1/C22H16FN3/c23-18-13-11-16(12-14-18)20-15-21(24-19-9-5-2-6-10-19)26-22(25-20)17-7-3-1-4-8-17/h1-15H,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3866 kcal/mol

Physical Properties
Molecular Weight: 341.389 g/mol	logS: -7.59514	SlogP: 5.6933	Reactive groups: 0

Topological Properties
Globularity: 0.0155667	Sterimol/B1: 2.48982	Sterimol/B2: 2.49238	Sterimol/B3: 3.15891
Sterimol/B4: 10.2345	Sterimol/L: 16.8135

Surface and Volume Properties
Accessible surface: 591.533	Positive charged surface: 293.162	Negative charged surface: 287.557	Volume: 332.25
Hydrophobic surface: 542.442	Hydrophilic surface: 49.091

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.