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CHEMBRIDGE-ZINC02193364

MMsINC code: MMs00704032

Type: Ionized
Formula: C₁₈H₁₆N₃O₅-

SMILES:

O=C([O-])c1ccccc1NC(=O)\C=C(\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/h1-9,11,21,24H,10H2,(H,19,22)(H,20,23)(H,25,26)/p-1/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8696 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.342 g/mol	logS: -3.75191	SlogP: 0.25147	Reactive groups: 0

Topological Properties
Globularity: 0.050128	Sterimol/B1: 2.38733	Sterimol/B2: 4.07486	Sterimol/B3: 5.88586
Sterimol/B4: 6.07841	Sterimol/L: 17.8266

Surface and Volume Properties
Accessible surface: 615.721	Positive charged surface: 322.606	Negative charged surface: 293.115	Volume: 322.75
Hydrophobic surface: 412.33	Hydrophilic surface: 203.391

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 2	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