MMsINC Database Search


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MMsINC code: MMs02374538

Type: Ionized
Formula: C₁₆H₈N₄O₄-2

SMILES:

O=C([O-])c1nc(c(nc1C(=O)[O-])-c1ncccc1)-c1ncccc1

InChI:

InChI=1/C16H10N4O4/c21-15(22)13-14(16(23)24)20-12(10-6-2-4-8-18-10)11(19-13)9-5-1-3-7-17-9/h1-8H,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.848 kcal/mol

Physical Properties
Molecular Weight: 320.264 g/mol	logS: -1.84582	SlogP: -0.6724	Reactive groups: 0

Topological Properties
Globularity: 0.0986423	Sterimol/B1: 2.39699	Sterimol/B2: 3.08209	Sterimol/B3: 3.87137
Sterimol/B4: 9.35532	Sterimol/L: 12.0434

Surface and Volume Properties
Accessible surface: 526.524	Positive charged surface: 262.401	Negative charged surface: 264.123	Volume: 275.875
Hydrophobic surface: 318.964	Hydrophilic surface: 207.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 4	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:

MMs02374537
NCID-ZINC01863453