MMsINC Database Search


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MMsINC code: MMs02614563

Type: Neutral
Formula: C₂₂H₁₆FN₃

SMILES:

Fc1ccccc1-c1nc(nc(Nc2ccccc2)c1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1388 kcal/mol

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

Topological Properties
Globularity: 0.0177631	Sterimol/B1: 2.49106	Sterimol/B2: 2.57998	Sterimol/B3: 3.16768
Sterimol/B4: 10.1732	Sterimol/L: 16.5321

Surface and Volume Properties
Accessible surface: 587.895	Positive charged surface: 306.969	Negative charged surface: 270.445	Volume: 330.125
Hydrophobic surface: 538.348	Hydrophilic surface: 49.547

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.