MMsINC Database Search


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MMsINC code: MMs00729788

Type: Neutral
Formula: C₂₂H₁₅ClFN₃O

SMILES:

Clc1cc2c(nc(cc2C(=O)NCc2ccccc2F)-c2ccncc2)cc1

InChI:

InChI=1/C22H15ClFN3O/c23-16-5-6-20-17(11-16)18(12-21(27-20)14-7-9-25-10-8-14)22(28)26-13-15-3-1-2-4-19(15)24/h1-12H,13H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5271 kcal/mol

Physical Properties
Molecular Weight: 391.833 g/mol	logS: -6.05376	SlogP: 5.2857	Reactive groups: 0

Topological Properties
Globularity: 0.0442207	Sterimol/B1: 2.42786	Sterimol/B2: 5.08464	Sterimol/B3: 7.02947
Sterimol/B4: 7.57349	Sterimol/L: 15.537

Surface and Volume Properties
Accessible surface: 647.725	Positive charged surface: 331.284	Negative charged surface: 304.481	Volume: 352.125
Hydrophobic surface: 573.78	Hydrophilic surface: 73.945

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.