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MMsINC code: MMs02679524

Type: Ionized
Formula: C₁₇H₁₄N₃O₄-

SMILES:

O=C(NCc1cccnc1)c1ccc(NC(=O)\C=C\C(=O)[O-])cc1

InChI:

InChI=1/C17H15N3O4/c21-15(7-8-16(22)23)20-14-5-3-13(4-6-14)17(24)19-11-12-2-1-9-18-10-12/h1-10H,11H2,(H,19,24)(H,20,21)(H,22,23)/p-1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0854 kcal/mol

Physical Properties
Molecular Weight: 324.316 g/mol	logS: -3.00497	SlogP: 0.5226	Reactive groups: 0

Topological Properties
Globularity: 0.0300114	Sterimol/B1: 2.44897	Sterimol/B2: 2.95345	Sterimol/B3: 4.95583
Sterimol/B4: 6.06865	Sterimol/L: 20.1667

Surface and Volume Properties
Accessible surface: 589.483	Positive charged surface: 322.976	Negative charged surface: 266.507	Volume: 299.75
Hydrophobic surface: 360.458	Hydrophilic surface: 229.025

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

search links for this molecule:

Parent related molecule:

MMs02679523
PUBCHEM-ZINC00416623