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MMsINC code: MMs00050882

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₃O₄

SMILES:

Clc1ncccc1C(=O)Nc1cc(C(OCC)=O)c(Oc2cc(Cl)cnc2)cc1

InChI:

InChI=1/C20H15Cl2N3O4/c1-2-28-20(27)16-9-13(25-19(26)15-4-3-7-24-18(15)22)5-6-17(16)29-14-8-12(21)10-23-11-14/h3-11H,2H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.563 kcal/mol

Physical Properties
Molecular Weight: 432.263 g/mol	logS: -5.11008	SlogP: 5.0047	Reactive groups: 0

Topological Properties
Globularity: 0.0502832	Sterimol/B1: 2.52177	Sterimol/B2: 3.54138	Sterimol/B3: 4.75728
Sterimol/B4: 10.883	Sterimol/L: 17.8266

Surface and Volume Properties
Accessible surface: 691.557	Positive charged surface: 394.294	Negative charged surface: 297.263	Volume: 367
Hydrophobic surface: 565.693	Hydrophilic surface: 125.864

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

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Ions/Tautomers related molecules: no related molecules available.