MMsINC Database Search


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MMsINC code: MMs01377466

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₄

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)CCC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C18H15ClN4O4/c19-11-5-6-14(20-9-11)22-16(24)10-27-17(25)8-7-15-21-13-4-2-1-3-12(13)18(26)23-15/h1-6,9H,7-8,10H2,(H,20,22,24)(H,21,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0124 kcal/mol

Physical Properties
Molecular Weight: 386.795 g/mol	logS: -4.1473	SlogP: 2.4705	Reactive groups: 1

Topological Properties
Globularity: 0.0039389	Sterimol/B1: 2.39896	Sterimol/B2: 2.43591	Sterimol/B3: 3.28185
Sterimol/B4: 6.54765	Sterimol/L: 21.0759

Surface and Volume Properties
Accessible surface: 646.859	Positive charged surface: 372.54	Negative charged surface: 274.319	Volume: 332.25
Hydrophobic surface: 466.397	Hydrophilic surface: 180.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.