MMsINC Database Search


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MMsINC code: MMs01478082

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₃O₄

SMILES:

Clc1cc(Cl)cc(C(OCC(=O)Nc2ccc(NC(=O)C)cc2)=O)c1N

InChI:

InChI=1/C17H15Cl2N3O4/c1-9(23)21-11-2-4-12(5-3-11)22-15(24)8-26-17(25)13-6-10(18)7-14(19)16(13)20/h2-7H,8,20H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.9 kcal/mol

Physical Properties
Molecular Weight: 396.23 g/mol	logS: -5.16195	SlogP: 3.3295	Reactive groups: 0

Topological Properties
Globularity: 0.0161471	Sterimol/B1: 2.68552	Sterimol/B2: 3.76757	Sterimol/B3: 5.00914
Sterimol/B4: 5.34909	Sterimol/L: 21.1955

Surface and Volume Properties
Accessible surface: 639.092	Positive charged surface: 326.563	Negative charged surface: 312.529	Volume: 332.5
Hydrophobic surface: 470.2	Hydrophilic surface: 168.892

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.