MMsINC Database Search


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

MMsINC code: MMs03469926

Type: Neutral
Formula: C₁₁H₉F₅N₄O

SMILES:

FC(F)(COc1c2c(nc(nc2N)N)ccc1)C(F)(F)F

InChI:

InChI=1/C11H9F5N4O/c12-10(13,11(14,15)16)4-21-6-3-1-2-5-7(6)8(17)20-9(18)19-5/h1-3H,4H2,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6846 kcal/mol

Physical Properties
Molecular Weight: 308.21 g/mol	logS: -4.32589	SlogP: 3.2104	Reactive groups: 0

Topological Properties
Globularity: 0.0419247	Sterimol/B1: 2.5595	Sterimol/B2: 3.24546	Sterimol/B3: 3.3105
Sterimol/B4: 7.22502	Sterimol/L: 13.2824

Surface and Volume Properties
Accessible surface: 445.703	Positive charged surface: 212.764	Negative charged surface: 227.404	Volume: 225
Hydrophobic surface: 139.282	Hydrophilic surface: 306.421

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.