MMsINC Database Search


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MMsINC code: MMs01467144

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₅

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1ccccc1NC(=O)c1occc1

InChI:

InChI=1/C19H14ClN3O5/c20-12-7-8-16(21-10-12)23-17(24)11-28-19(26)13-4-1-2-5-14(13)22-18(25)15-6-3-9-27-15/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)=93.9865 kcal/mol

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

Topological Properties
Globularity: 0.00491425	Sterimol/B1: 2.48217	Sterimol/B2: 2.52616	Sterimol/B3: 2.59491
Sterimol/B4: 9.95632	Sterimol/L: 20.7493

Surface and Volume Properties
Accessible surface: 666.007	Positive charged surface: 347.473	Negative charged surface: 318.534	Volume: 340.75
Hydrophobic surface: 533.224	Hydrophilic surface: 132.783

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.