MMsINC Database Search


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MMsINC code: MMs01705290

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₅

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1ccc(NC(=O)c2occc2)cc1

InChI:

InChI=1/C19H14ClN3O5/c20-13-5-8-16(21-10-13)23-17(24)11-28-19(26)12-3-6-14(7-4-12)22-18(25)15-2-1-9-27-15/h1-10H,11H2,(H,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4687 kcal/mol

Physical Properties
Molecular Weight: 399.79 g/mol	logS: -5.27201	SlogP: 3.3758	Reactive groups: 0

Topological Properties
Globularity: 0.00497525	Sterimol/B1: 2.44902	Sterimol/B2: 2.79547	Sterimol/B3: 4.43448
Sterimol/B4: 5.4357	Sterimol/L: 23.2533

Surface and Volume Properties
Accessible surface: 665.45	Positive charged surface: 347.014	Negative charged surface: 318.436	Volume: 344.25
Hydrophobic surface: 512.399	Hydrophilic surface: 153.051

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.