MMsINC Database Search


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

MMsINC code: MMs01167038

Type: Neutral
Formula: C₂₃H₁₇ClFN₃O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCc2ccc(F)cc2)-c2ccccc2)ccc1

InChI:

InChI=1/C23H17ClFN3O/c24-18-7-4-8-20(13-18)28-22(14-21(27-28)17-5-2-1-3-6-17)23(29)26-15-16-9-11-19(25)12-10-16/h1-14H,15H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2529 kcal/mol

Physical Properties
Molecular Weight: 405.86 g/mol	logS: -7.03019	SlogP: 5.5282	Reactive groups: 0

Topological Properties
Globularity: 0.0586813	Sterimol/B1: 2.42539	Sterimol/B2: 3.66343	Sterimol/B3: 3.89683
Sterimol/B4: 12.4638	Sterimol/L: 16.3365

Surface and Volume Properties
Accessible surface: 677.097	Positive charged surface: 322.902	Negative charged surface: 354.195	Volume: 370.875
Hydrophobic surface: 625.567	Hydrophilic surface: 51.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.