MMsINC Database Search


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

MMsINC code: MMs00713479

Type: Neutral
Formula: C₂₁H₁₆FN₃O

SMILES:

Fc1ccccc1C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C21H16FN3O/c1-14-9-10-25-13-19(24-20(25)11-14)15-5-4-6-16(12-15)23-21(26)17-7-2-3-8-18(17)22/h2-13H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.497 kcal/mol

Physical Properties
Molecular Weight: 345.377 g/mol	logS: -5.60627	SlogP: 4.8291	Reactive groups: 0

Topological Properties
Globularity: 0.0145083	Sterimol/B1: 2.30559	Sterimol/B2: 2.50627	Sterimol/B3: 3.29938
Sterimol/B4: 9.51204	Sterimol/L: 17.7612

Surface and Volume Properties
Accessible surface: 613.083	Positive charged surface: 327.545	Negative charged surface: 285.537	Volume: 326.125
Hydrophobic surface: 551.126	Hydrophilic surface: 61.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.