MMsINC Database Search


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

MMsINC code: MMs03431886

Type: Neutral
Formula: C₁₆H₁₆F₂N₆O

SMILES:

FC(F)Oc1ccc(NCc2cnc3nc(nc(N)c3c2C)N)cc1

InChI:

InChI=1/C16H16F2N6O/c1-8-9(7-22-14-12(8)13(19)23-16(20)24-14)6-21-10-2-4-11(5-3-10)25-15(17)18/h2-5,7,15,21H,6H2,1H3,(H4,19,20,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8507 kcal/mol

Physical Properties
Molecular Weight: 346.341 g/mol	logS: -4.64063	SlogP: 3.39742	Reactive groups: 0

Topological Properties
Globularity: 0.0540753	Sterimol/B1: 2.52557	Sterimol/B2: 2.84397	Sterimol/B3: 4.84971
Sterimol/B4: 6.10166	Sterimol/L: 18.9558

Surface and Volume Properties
Accessible surface: 563.121	Positive charged surface: 350.349	Negative charged surface: 206.521	Volume: 297.375
Hydrophobic surface: 263.827	Hydrophilic surface: 299.294

Pharmacophoric Properties
Hydrogen bond donors: 3	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.