MMsINC Database Search


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MMsINC code: MMs00155936

Type: Neutral
Formula: C₁₉H₁₅Cl₂N₃O₃

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C19H15Cl2N3O3/c1-10-16(18(24-27-10)17-14(20)7-4-8-15(17)21)19(26)23-13-6-3-5-12(9-13)22-11(2)25/h3-9H,1-2H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.056 kcal/mol

Physical Properties
Molecular Weight: 404.253 g/mol	logS: -6.38782	SlogP: 5.16752	Reactive groups: 0

Topological Properties
Globularity: 0.108451	Sterimol/B1: 2.41459	Sterimol/B2: 3.54267	Sterimol/B3: 5.02837
Sterimol/B4: 9.66385	Sterimol/L: 16.3174

Surface and Volume Properties
Accessible surface: 625.536	Positive charged surface: 292.159	Negative charged surface: 333.377	Volume: 345.625
Hydrophobic surface: 532.264	Hydrophilic surface: 93.272

Pharmacophoric Properties
Hydrogen bond donors: 2	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.