MMsINC Database Search


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

MMsINC code: MMs02610976

Type: Neutral
Formula: C₂₂H₁₇FN₄O

SMILES:

Fc1ccccc1-c1nc(nc(Nc2ccc(OC)cc2)c1)-c1ccncc1

InChI:

InChI=1/C22H17FN4O/c1-28-17-8-6-16(7-9-17)25-21-14-20(18-4-2-3-5-19(18)23)26-22(27-21)15-10-12-24-13-11-15/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)=93.4909 kcal/mol

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

Topological Properties
Globularity: 0.0128801	Sterimol/B1: 2.5586	Sterimol/B2: 3.11079	Sterimol/B3: 5.22183
Sterimol/B4: 7.16501	Sterimol/L: 18.3835

Surface and Volume Properties
Accessible surface: 618.575	Positive charged surface: 392.048	Negative charged surface: 215.951	Volume: 351.125
Hydrophobic surface: 544.647	Hydrophilic surface: 73.928

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.