MMsINC Database Search


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

MMsINC code: MMs00967373

Type: Neutral
Formula: C₂₁H₁₆FN₃O₂

SMILES:

Fc1ccc(NC(=O)c2c3c(CN(Cc4cccnc4)C3=O)ccc2)cc1

InChI:

InChI=1/C21H16FN3O2/c22-16-6-8-17(9-7-16)24-20(26)18-5-1-4-15-13-25(21(27)19(15)18)12-14-3-2-10-23-11-14/h1-11H,12-13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4915 kcal/mol

Physical Properties
Molecular Weight: 361.376 g/mol	logS: -4.32215	SlogP: 4.1618	Reactive groups: 0

Topological Properties
Globularity: 0.0550292	Sterimol/B1: 2.43238	Sterimol/B2: 2.82917	Sterimol/B3: 4.70198
Sterimol/B4: 8.90587	Sterimol/L: 16.9682

Surface and Volume Properties
Accessible surface: 603.548	Positive charged surface: 374.446	Negative charged surface: 229.103	Volume: 332.625
Hydrophobic surface: 524.529	Hydrophilic surface: 79.019

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.