MMsINC Database Search


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

MMsINC code: MMs00975569

Type: Neutral
Formula: C₂₃H₁₆FN₃

SMILES:

Fc1cc2c3n(nc(c3cnc2cc1)-c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C23H16FN3/c24-18-11-12-21-19(13-18)23-20(14-25-21)22(17-9-5-2-6-10-17)26-27(23)15-16-7-3-1-4-8-16/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.371 kcal/mol

Physical Properties
Molecular Weight: 353.4 g/mol	logS: -6.60821	SlogP: 5.7053	Reactive groups: 0

Topological Properties
Globularity: 0.0731194	Sterimol/B1: 2.21681	Sterimol/B2: 2.86568	Sterimol/B3: 5.2368
Sterimol/B4: 10.1664	Sterimol/L: 14.9357

Surface and Volume Properties
Accessible surface: 587.402	Positive charged surface: 308.365	Negative charged surface: 270.001	Volume: 339.5
Hydrophobic surface: 543.218	Hydrophilic surface: 44.184

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.