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CHEMBRIDGE-ZINC02193364

MMsINC code: MMs00704030

Type: Tautomer
Formula: C₁₈H₁₇N₃O₅

SMILES:

OC(=O)c1ccccc1N/C(/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/h1-9,11,19,22H,10H2,(H,20,23)(H,21,24)(H,25,26)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.893 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.35 g/mol	logS: -3.67303	SlogP: 1.58617	Reactive groups: 0

Topological Properties
Globularity: 0.0283918	Sterimol/B1: 2.4586	Sterimol/B2: 4.23636	Sterimol/B3: 4.31516
Sterimol/B4: 5.26459	Sterimol/L: 20.6799

Surface and Volume Properties
Accessible surface: 627.101	Positive charged surface: 370.845	Negative charged surface: 256.256	Volume: 321.875
Hydrophobic surface: 401.714	Hydrophilic surface: 225.387

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:

MMs00704026
CHEMBRIDGE-ZINC02193364