MMsINC Database Search


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

MMsINC code: MMs02200840

Type: Neutral
Formula: C₁₉H₁₂F₃N₅O₂

SMILES:

FC(F)(F)c1n(ncc1C(=O)N\N=C\1/c2c(NC/1=O)cccc2)-c1ccccc1

InChI:

InChI=1/C19H12F3N5O2/c20-19(21,22)16-13(10-23-27(16)11-6-2-1-3-7-11)17(28)26-25-15-12-8-4-5-9-14(12)24-18(15)29/h1-10H,(H,26,28)(H,24,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.564 kcal/mol

Physical Properties
Molecular Weight: 399.332 g/mol	logS: -5.55126	SlogP: 3.2888	Reactive groups: 0

Topological Properties
Globularity: 0.0148324	Sterimol/B1: 2.78133	Sterimol/B2: 2.89492	Sterimol/B3: 3.99122
Sterimol/B4: 5.91264	Sterimol/L: 18.551

Surface and Volume Properties
Accessible surface: 605.204	Positive charged surface: 279.952	Negative charged surface: 325.252	Volume: 325.25
Hydrophobic surface: 366.555	Hydrophilic surface: 238.649

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.