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MMsINC code: MMs02991264

Type: Ionized
Formula: C₁₆H₁₃N₄O₄-

SMILES:

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

InChI:

InChI=1/C16H14N4O4/c21-14(18-9-12-2-1-7-17-8-12)15(22)20-19-10-11-3-5-13(6-4-11)16(23)24/h1-8,10H,9H2,(H,18,21)(H,20,22)(H,23,24)/p-1/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8741 kcal/mol

Physical Properties
Molecular Weight: 325.304 g/mol	logS: -2.68243	SlogP: -0.522	Reactive groups: 0

Topological Properties
Globularity: 0.0171199	Sterimol/B1: 2.41596	Sterimol/B2: 2.82422	Sterimol/B3: 4.43241
Sterimol/B4: 5.45788	Sterimol/L: 20.9721

Surface and Volume Properties
Accessible surface: 594.093	Positive charged surface: 338.436	Negative charged surface: 255.657	Volume: 295.25
Hydrophobic surface: 344.648	Hydrophilic surface: 249.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02991263
PUBCHEM-ZINC03082235