MMsINC Database Search


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

MMsINC code: MMs01887745

Type: Tautomer
Formula: C₁₅H₁₆FN₃O₄

SMILES:

Fc1ccc(cc1)CN1C(=O)\C(=C\NCCCO)\C(=O)NC1=O

InChI:

InChI=1/C15H16FN3O4/c16-11-4-2-10(3-5-11)9-19-14(22)12(8-17-6-1-7-20)13(21)18-15(19)23/h2-5,8,17,20H,1,6-7,9H2,(H,18,21,23)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.36538 kcal/mol

Physical Properties
Molecular Weight: 321.308 g/mol	logS: -2.53301	SlogP: 0.5264	Reactive groups: 0

Topological Properties
Globularity: 0.0624858	Sterimol/B1: 3.43332	Sterimol/B2: 3.69356	Sterimol/B3: 4.69499
Sterimol/B4: 6.32422	Sterimol/L: 15.698

Surface and Volume Properties
Accessible surface: 551.965	Positive charged surface: 346.186	Negative charged surface: 205.779	Volume: 282.625
Hydrophobic surface: 355.176	Hydrophilic surface: 196.789

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:

Parent related molecule:

MMs01887744
IBS-ZINC04650255