MMsINC Database Search


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

MMsINC code: MMs02613717

Type: Neutral
Formula: C₁₉H₁₂F₃N₃O

SMILES:

FC(F)(F)Oc1ccc(-n2ncc(c2)-c2c3c(ncc2)cccc3)cc1

InChI:

InChI=1/C19H12F3N3O/c20-19(21,22)26-15-7-5-14(6-8-15)25-12-13(11-24-25)16-9-10-23-18-4-2-1-3-17(16)18/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.532 kcal/mol

Physical Properties
Molecular Weight: 355.319 g/mol	logS: -5.74304	SlogP: 5.406	Reactive groups: 0

Topological Properties
Globularity: 0.0438878	Sterimol/B1: 2.51859	Sterimol/B2: 2.65669	Sterimol/B3: 4.39757
Sterimol/B4: 7.05155	Sterimol/L: 18.1176

Surface and Volume Properties
Accessible surface: 568.242	Positive charged surface: 261.608	Negative charged surface: 301.38	Volume: 303.875
Hydrophobic surface: 402.563	Hydrophilic surface: 165.679

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.