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MMsINC code: MMs00229304

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccncc1

InChI:

InChI=1/C22H16ClN3O3/c23-17-5-3-16(4-6-17)20(27)18-19(15-7-10-24-11-8-15)26(22(29)21(18)28)13-14-2-1-9-25-12-14/h1-12,18-19H,13H2/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7743 kcal/mol

Physical Properties
Molecular Weight: 405.841 g/mol	logS: -3.74685	SlogP: 3.6436	Reactive groups: 0

Topological Properties
Globularity: 0.176149	Sterimol/B1: 2.37786	Sterimol/B2: 4.51741	Sterimol/B3: 4.54114
Sterimol/B4: 9.43932	Sterimol/L: 16.288

Surface and Volume Properties
Accessible surface: 629.659	Positive charged surface: 347.926	Negative charged surface: 281.733	Volume: 364
Hydrophobic surface: 503.651	Hydrophilic surface: 126.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00229306
ASINEX-ZINC01139194