MMsINC Database Search


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MMsINC code: MMs00263758

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

OC(=O)CNC(=O)/C(/NC(=O)c1ccccc1)=C/c1cccnc1

InChI:

InChI=1/C17H15N3O4/c21-15(22)11-19-17(24)14(9-12-5-4-8-18-10-12)20-16(23)13-6-2-1-3-7-13/h1-10H,11H2,(H,19,24)(H,20,23)(H,21,22)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.383 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -2.78055	SlogP: 1.0533	Reactive groups: 0

Topological Properties
Globularity: 0.058617	Sterimol/B1: 3.6425	Sterimol/B2: 3.68305	Sterimol/B3: 4.62298
Sterimol/B4: 5.94025	Sterimol/L: 16.4097

Surface and Volume Properties
Accessible surface: 557.833	Positive charged surface: 339.111	Negative charged surface: 218.722	Volume: 296.5
Hydrophobic surface: 380.601	Hydrophilic surface: 177.232

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Ions/Tautomers related molecules

MMs00263759
ASINEX-ZINC02097486