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IBS-ZINC02345411

MMsINC code: MMs01838600

Type: Tautomer
Formula: C₁₈H₁₆ClN₃O₅

SMILES:

Clc1ccccc1CC(=O)NNC(=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/h1-8,10,20,23H,9H2,(H,21,24)(H,22,25)(H,26,27)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.817 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.795 g/mol	logS: -4.40732	SlogP: 2.23957	Reactive groups: 0

Topological Properties
Globularity: 0.0288033	Sterimol/B1: 2.96742	Sterimol/B2: 3.06328	Sterimol/B3: 3.7903
Sterimol/B4: 6.44007	Sterimol/L: 20.6809

Surface and Volume Properties
Accessible surface: 645.564	Positive charged surface: 348.698	Negative charged surface: 296.867	Volume: 338
Hydrophobic surface: 427.579	Hydrophilic surface: 217.985

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

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Parent related molecule:

MMs01838596
IBS-ZINC02345411