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MMsINC code: MMs02991981

Type: Ionized
Formula: C₁₇H₁₄N₃O₄-

SMILES:

O=C([O-])c1ccc(cc1)\C=N\NC(=O)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H15N3O4/c21-15(18-10-12-4-2-1-3-5-12)16(22)20-19-11-13-6-8-14(9-7-13)17(23)24/h1-9,11H,10H2,(H,18,21)(H,20,22)(H,23,24)/p-1/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4462 kcal/mol

Physical Properties
Molecular Weight: 324.316 g/mol	logS: -3.94057	SlogP: 0.083	Reactive groups: 0

Topological Properties
Globularity: 0.0227419	Sterimol/B1: 2.95493	Sterimol/B2: 3.63162	Sterimol/B3: 3.65623
Sterimol/B4: 5.48367	Sterimol/L: 20.9475

Surface and Volume Properties
Accessible surface: 602.726	Positive charged surface: 313.371	Negative charged surface: 289.354	Volume: 299.625
Hydrophobic surface: 373.669	Hydrophilic surface: 229.057

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02991980
PUBCHEM-ZINC03088675