MMsINC Database Search


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

MMsINC code: MMs02007359

Type: Neutral
Formula: C₁₂H₁₂F₃N₃O₃

SMILES:

FC(F)(F)C1(O)NC(=O)NC(C1C(=O)C)c1cccnc1

InChI:

InChI=1/C12H12F3N3O3/c1-6(19)8-9(7-3-2-4-16-5-7)17-10(20)18-11(8,21)12(13,14)15/h2-5,8-9,21H,1H3,(H2,17,18,20)/t8-,9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8134 kcal/mol

Physical Properties
Molecular Weight: 303.24 g/mol	logS: -1.29453	SlogP: 1.407	Reactive groups: 0

Topological Properties
Globularity: 0.298469	Sterimol/B1: 2.8175	Sterimol/B2: 4.04472	Sterimol/B3: 4.22657
Sterimol/B4: 5.80841	Sterimol/L: 12.2012

Surface and Volume Properties
Accessible surface: 432.756	Positive charged surface: 242.432	Negative charged surface: 190.324	Volume: 235.5
Hydrophobic surface: 219.789	Hydrophilic surface: 212.967

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.