MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

IBS-ZINC02345411

MMsINC code: MMs01838597

Type: Tautomer
Formula: C₁₈H₁₆ClN₃O₅

SMILES:

Clc1ccccc1CC(=O)NN/C(/O)=C/C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C18H16ClN3O5/c19-13-7-3-1-5-11(13)9-16(24)21-22-17(25)10-15(23)20-14-8-4-2-6-12(14)18(26)27/h1-8,10,22,25H,9H2,(H,20,23)(H,21,24)(H,26,27)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.007 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.795 g/mol	logS: -4.22575	SlogP: 2.23957	Reactive groups: 0

Topological Properties
Globularity: 0.0284332	Sterimol/B1: 2.58284	Sterimol/B2: 4.7821	Sterimol/B3: 5.36946
Sterimol/B4: 5.74142	Sterimol/L: 20.382

Surface and Volume Properties
Accessible surface: 633.575	Positive charged surface: 335.837	Negative charged surface: 297.738	Volume: 332.75
Hydrophobic surface: 424.418	Hydrophilic surface: 209.157

Pharmacophoric Properties
Hydrogen bond donors: 6	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

search links for this molecule:

Parent related molecule:

MMs01838596
IBS-ZINC02345411