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MMsINC code: MMs00460520

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₄

SMILES:

Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(O)=O)C)C

InChI:

InChI=1/C16H18ClN3O4/c1-8(14(21)19-9(2)16(23)24)18-15(22)13-7-10-6-11(17)4-5-12(10)20(13)3/h4-9H,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0238 kcal/mol

Physical Properties
Molecular Weight: 351.79 g/mol	logS: -3.42496	SlogP: 1.8985	Reactive groups: 0

Topological Properties
Globularity: 0.0477419	Sterimol/B1: 2.36206	Sterimol/B2: 2.72669	Sterimol/B3: 5.23454
Sterimol/B4: 7.30092	Sterimol/L: 18.5492

Surface and Volume Properties
Accessible surface: 599.918	Positive charged surface: 329.741	Negative charged surface: 263.856	Volume: 311.5
Hydrophobic surface: 401.928	Hydrophilic surface: 197.99

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00460521
AURORAFEINCHEMIE-ZINC04000254