MMsINC Database Search


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

MMsINC code: MMs01605027

Type: Neutral
Formula: C₁₂H₁₀F₃N₃O₃

SMILES:

FC(F)(F)CNC(=O)CN1NC(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C12H10F3N3O3/c13-12(14,15)6-16-9(19)5-18-11(21)8-4-2-1-3-7(8)10(20)17-18/h1-4H,5-6H2,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.164 kcal/mol

Physical Properties
Molecular Weight: 301.224 g/mol	logS: -3.08747	SlogP: 0.8856	Reactive groups: 0

Topological Properties
Globularity: 0.0572691	Sterimol/B1: 2.48746	Sterimol/B2: 3.82293	Sterimol/B3: 4.05141
Sterimol/B4: 5.03175	Sterimol/L: 15.5574

Surface and Volume Properties
Accessible surface: 486.115	Positive charged surface: 230.4	Negative charged surface: 255.714	Volume: 236.125
Hydrophobic surface: 232.025	Hydrophilic surface: 254.09

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.