MMsINC Database Search


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

MMsINC code: MMs02610956

Type: Neutral
Formula: C₂₂H₁₇FN₄O

SMILES:

Fc1ccccc1-c1nc(nc(Nc2ccc(OC)cc2)c1)-c1cccnc1

InChI:

InChI=1/C22H17FN4O/c1-28-17-10-8-16(9-11-17)25-21-13-20(18-6-2-3-7-19(18)23)26-22(27-21)15-5-4-12-24-14-15/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)=96.5378 kcal/mol

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

Topological Properties
Globularity: 0.0128998	Sterimol/B1: 2.55954	Sterimol/B2: 3.11398	Sterimol/B3: 5.11189
Sterimol/B4: 7.71037	Sterimol/L: 18.4097

Surface and Volume Properties
Accessible surface: 625.242	Positive charged surface: 392.601	Negative charged surface: 221.277	Volume: 350.375
Hydrophobic surface: 546.839	Hydrophilic surface: 78.403

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.