MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00122139

Type: Neutral
Formula: C₂₂H₁₆FN₃

SMILES:

Fc1cc(Nc2nc(nc(c2)-c2ccccc2)-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7918 kcal/mol

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

Topological Properties
Globularity: 0.0192534	Sterimol/B1: 2.81401	Sterimol/B2: 2.98641	Sterimol/B3: 4.20141
Sterimol/B4: 8.42985	Sterimol/L: 16.5348

Surface and Volume Properties
Accessible surface: 594.769	Positive charged surface: 292.474	Negative charged surface: 291.198	Volume: 330.75
Hydrophobic surface: 545.314	Hydrophilic surface: 49.455

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.