MMsINC Database Search


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MMsINC code: MMs02952431

Type: Neutral
Formula: C₁₇H₁₅Cl₄N₃O₃

SMILES:

Clc1cc(NC(=O)C(Cl)(Cl)Cl)ccc1N1CCN(CC1)C(=O)c1occc1

InChI:

InChI=1/C17H15Cl4N3O3/c18-12-10-11(22-16(26)17(19,20)21)3-4-13(12)23-5-7-24(8-6-23)15(25)14-2-1-9-27-14/h1-4,9-10H,5-8H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.107 kcal/mol

Physical Properties
Molecular Weight: 451.137 g/mol	logS: -6.39132	SlogP: 4.624	Reactive groups: 0

Topological Properties
Globularity: 0.0767606	Sterimol/B1: 2.83287	Sterimol/B2: 4.32505	Sterimol/B3: 4.56344
Sterimol/B4: 6.16081	Sterimol/L: 19.305

Surface and Volume Properties
Accessible surface: 653.113	Positive charged surface: 265.921	Negative charged surface: 387.192	Volume: 361
Hydrophobic surface: 400.321	Hydrophilic surface: 252.792

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.