MMsINC Database Search


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

MMsINC code: MMs01690893

Type: Neutral
Formula: C₁₇H₁₆F₃N₅

SMILES:

FC(F)(F)c1nc(N2CCCCC2)c2c(n1)n(nc2)-c1ccccc1

InChI:

InChI=1/C17H16F3N5/c18-17(19,20)16-22-14(24-9-5-2-6-10-24)13-11-21-25(15(13)23-16)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.117 kcal/mol

Physical Properties
Molecular Weight: 347.344 g/mol	logS: -4.93402	SlogP: 4.1361	Reactive groups: 0

Topological Properties
Globularity: 0.0346413	Sterimol/B1: 3.18967	Sterimol/B2: 3.33144	Sterimol/B3: 3.68088
Sterimol/B4: 6.29051	Sterimol/L: 16.4315

Surface and Volume Properties
Accessible surface: 554.412	Positive charged surface: 312.743	Negative charged surface: 236.761	Volume: 300.25
Hydrophobic surface: 409.629	Hydrophilic surface: 144.783

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.