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MMsINC code: MMs01360168

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)COC(=O)CCc2c3c([nH]c2)cccc3)c(cc1)C#N

InChI:

InChI=1/C20H16ClN3O3/c21-15-7-5-13(10-22)18(9-15)24-19(25)12-27-20(26)8-6-14-11-23-17-4-2-1-3-16(14)17/h1-5,7,9,11,23H,6,8,12H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2685 kcal/mol

Physical Properties
Molecular Weight: 381.819 g/mol	logS: -5.08155	SlogP: 3.80745	Reactive groups: 1

Topological Properties
Globularity: 0.0647071	Sterimol/B1: 2.38548	Sterimol/B2: 3.5388	Sterimol/B3: 6.00007
Sterimol/B4: 6.82776	Sterimol/L: 19.3873

Surface and Volume Properties
Accessible surface: 668.301	Positive charged surface: 341.612	Negative charged surface: 321.719	Volume: 345.875
Hydrophobic surface: 467.178	Hydrophilic surface: 201.123

Pharmacophoric Properties
Hydrogen bond donors: 2	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.