MMsINC Database Search


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MMsINC code: MMs00704029

Type: Tautomer
Formula: C₁₈H₁₇N₃O₅

SMILES:

OC(=O)c1ccccc1NC(=O)CC(=O)NNC(=O)Cc1ccccc1

InChI:

InChI=1/C18H17N3O5/c22-15(19-14-9-5-4-8-13(14)18(25)26)11-17(24)21-20-16(23)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,22)(H,20,23)(H,21,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.311 kcal/mol

Physical Properties
Molecular Weight: 355.35 g/mol	logS: -3.72472	SlogP: 1.10347	Reactive groups: 0

Topological Properties
Globularity: 0.021217	Sterimol/B1: 3.35575	Sterimol/B2: 3.94093	Sterimol/B3: 4.20976
Sterimol/B4: 5.56166	Sterimol/L: 20.5055

Surface and Volume Properties
Accessible surface: 628.302	Positive charged surface: 373.324	Negative charged surface: 254.978	Volume: 319.5
Hydrophobic surface: 413.874	Hydrophilic surface: 214.428

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

MMs00704026
CHEMBRIDGE-ZINC02193364