MMsINC Database Search


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

MMsINC code: MMs01303318

Type: Neutral
Formula: C₁₇H₁₃F₃N₄

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1ccccc1)n(nc2C)CCC#N

InChI:

InChI=1/C17H13F3N4/c1-11-15-13(17(18,19)20)10-14(12-6-3-2-4-7-12)22-16(15)24(23-11)9-5-8-21/h2-4,6-7,10H,5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4986 kcal/mol

Physical Properties
Molecular Weight: 330.313 g/mol	logS: -5.56494	SlogP: 4.9171	Reactive groups: 0

Topological Properties
Globularity: 0.0366448	Sterimol/B1: 2.60077	Sterimol/B2: 2.92534	Sterimol/B3: 3.69977
Sterimol/B4: 9.89986	Sterimol/L: 14.1312

Surface and Volume Properties
Accessible surface: 542.24	Positive charged surface: 260.292	Negative charged surface: 272.162	Volume: 288.5
Hydrophobic surface: 352.017	Hydrophilic surface: 190.223

Pharmacophoric Properties
Hydrogen bond donors: 0	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.