MMsINC Database Search


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

MMsINC code: MMs02610861

Type: Neutral
Formula: C₂₂H₁₇FN₄O

SMILES:

Fc1ccc(cc1)-c1nc(nc(Nc2ccc(OC)cc2)c1)-c1cccnc1

InChI:

InChI=1/C22H17FN4O/c1-28-19-10-8-18(9-11-19)25-21-13-20(15-4-6-17(23)7-5-15)26-22(27-21)16-3-2-12-24-14-16/h2-14H,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2878 kcal/mol

Physical Properties
Molecular Weight: 372.403 g/mol	logS: -6.38738	SlogP: 5.0969	Reactive groups: 0

Topological Properties
Globularity: 0.0134844	Sterimol/B1: 2.55354	Sterimol/B2: 3.26465	Sterimol/B3: 3.97235
Sterimol/B4: 8.91519	Sterimol/L: 18.9709

Surface and Volume Properties
Accessible surface: 624.263	Positive charged surface: 380.18	Negative charged surface: 232.93	Volume: 351.25
Hydrophobic surface: 550.383	Hydrophilic surface: 73.88

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.