MMsINC Database Search


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

MMsINC code: MMs02610974

Type: Neutral
Formula: C₂₁H₁₆FN₅

SMILES:

Fc1ccccc1-c1nc(nc(NCc2ccncc2)c1)-c1ccncc1

InChI:

InChI=1/C21H16FN5/c22-18-4-2-1-3-17(18)19-13-20(25-14-15-5-9-23-10-6-15)27-21(26-19)16-7-11-24-12-8-16/h1-13H,14H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4826 kcal/mol

Physical Properties
Molecular Weight: 357.392 g/mol	logS: -5.0229	SlogP: 4.6182	Reactive groups: 0

Topological Properties
Globularity: 0.0417387	Sterimol/B1: 2.49259	Sterimol/B2: 3.62195	Sterimol/B3: 3.62314
Sterimol/B4: 12.1061	Sterimol/L: 15.7627

Surface and Volume Properties
Accessible surface: 620.923	Positive charged surface: 404.37	Negative charged surface: 205.482	Volume: 339
Hydrophobic surface: 533.978	Hydrophilic surface: 86.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.