MMsINC Database Search


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MMsINC code: MMs01172227

Type: Neutral
Formula: C₂₃H₁₇ClFN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCc1ccc(F)cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6657 kcal/mol

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

Topological Properties
Globularity: 0.0554226	Sterimol/B1: 3.55305	Sterimol/B2: 4.26721	Sterimol/B3: 4.89761
Sterimol/B4: 5.00997	Sterimol/L: 18.6143

Surface and Volume Properties
Accessible surface: 628.33	Positive charged surface: 308.889	Negative charged surface: 319.441	Volume: 372.625
Hydrophobic surface: 571.012	Hydrophilic surface: 57.318

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

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Ions/Tautomers related molecules: no related molecules available.