MMsINC Database Search


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

MMsINC code: MMs02611013

Type: Neutral
Formula: C₂₃H₁₇F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCc2ccncc2)c1)-c1ccccc1

InChI:

InChI=1/C23H17F3N4/c24-23(25,26)19-8-4-7-18(13-19)20-14-21(28-15-16-9-11-27-12-10-16)30-22(29-20)17-5-2-1-3-6-17/h1-14H,15H2,(H,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6438 kcal/mol

Physical Properties
Molecular Weight: 406.411 g/mol	logS: -7.04261	SlogP: 6.4144	Reactive groups: 0

Topological Properties
Globularity: 0.0382546	Sterimol/B1: 2.45389	Sterimol/B2: 3.57045	Sterimol/B3: 3.67375
Sterimol/B4: 12.1843	Sterimol/L: 16.8752

Surface and Volume Properties
Accessible surface: 678.805	Positive charged surface: 347.427	Negative charged surface: 320.276	Volume: 367.75
Hydrophobic surface: 502.682	Hydrophilic surface: 176.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.