MMsINC Database Search


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

MMsINC code: MMs01941433

Type: Neutral
Formula: C₁₉H₁₆FN₅

SMILES:

Fc1ccc(Nc2ncnc3n(c(C)c(c23)C)-c2cccnc2)cc1

InChI:

InChI=1/C19H16FN5/c1-12-13(2)25(16-4-3-9-21-10-16)19-17(12)18(22-11-23-19)24-15-7-5-14(20)6-8-15/h3-11H,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.066 kcal/mol

Physical Properties
Molecular Weight: 333.37 g/mol	logS: -4.97485	SlogP: 4.31504	Reactive groups: 0

Topological Properties
Globularity: 0.0424361	Sterimol/B1: 2.24503	Sterimol/B2: 3.4498	Sterimol/B3: 3.46179
Sterimol/B4: 7.83245	Sterimol/L: 17.5435

Surface and Volume Properties
Accessible surface: 567.622	Positive charged surface: 357.874	Negative charged surface: 204.447	Volume: 313.875
Hydrophobic surface: 494.261	Hydrophilic surface: 73.361

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.