MMsINC Database Search


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

MMsINC code: MMs02008171

Type: Neutral
Formula: C₁₉H₁₂F₂N₄O

SMILES:

Fc1cccc(F)c1C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C19H12F2N4O/c20-14-6-2-7-15(21)17(14)18(26)23-13-5-1-4-12(10-13)16-11-25-9-3-8-22-19(25)24-16/h1-11H,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.587 kcal/mol

Physical Properties
Molecular Weight: 350.328 g/mol	logS: -6.01823	SlogP: 4.2672	Reactive groups: 0

Topological Properties
Globularity: 0.0267287	Sterimol/B1: 2.55327	Sterimol/B2: 2.85837	Sterimol/B3: 3.843
Sterimol/B4: 8.98105	Sterimol/L: 17.843

Surface and Volume Properties
Accessible surface: 577.426	Positive charged surface: 295.461	Negative charged surface: 281.965	Volume: 306.375
Hydrophobic surface: 452.801	Hydrophilic surface: 124.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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.