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MMsINC code: MMs01102237

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)\C(=C/c2n(ccc2)-c2ccc(cc2)C(O)=O)\C#N)c(cc1)C

InChI:

InChI=1/C22H16ClN3O3/c1-14-4-7-17(23)12-20(14)25-21(27)16(13-24)11-19-3-2-10-26(19)18-8-5-15(6-9-18)22(28)29/h2-12H,1H3,(H,25,27)(H,28,29)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.826 kcal/mol

Physical Properties
Molecular Weight: 405.841 g/mol	logS: -5.42582	SlogP: 4.683	Reactive groups: 0

Topological Properties
Globularity: 0.0264738	Sterimol/B1: 2.43557	Sterimol/B2: 3.7766	Sterimol/B3: 5.34475
Sterimol/B4: 7.58041	Sterimol/L: 17.0652

Surface and Volume Properties
Accessible surface: 659.484	Positive charged surface: 301.878	Negative charged surface: 357.606	Volume: 364.375
Hydrophobic surface: 467.963	Hydrophilic surface: 191.521

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01102238
CHEMSTAR-ZINC04092133