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MMsINC code: MMs02343552

Type: Ionized
Formula: C₁₆H₁₀N₂O₆-2

SMILES:

o1nc(-c2ccc(cc2)-c2noc(C)c2C(=O)[O-])c(C(=O)[O-])c1C

InChI:

InChI=1/C16H12N2O6/c1-7-11(15(19)20)13(17-23-7)9-3-5-10(6-4-9)14-12(16(21)22)8(2)24-18-14/h3-6H,1-2H3,(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8604 kcal/mol

Physical Properties
Molecular Weight: 326.264 g/mol	logS: -4.55442	SlogP: 0.34044	Reactive groups: 0

Topological Properties
Globularity: 0.0296822	Sterimol/B1: 3.58192	Sterimol/B2: 3.91897	Sterimol/B3: 3.9666
Sterimol/B4: 4.47242	Sterimol/L: 17.2799

Surface and Volume Properties
Accessible surface: 532.27	Positive charged surface: 217.66	Negative charged surface: 314.611	Volume: 274.375
Hydrophobic surface: 323.991	Hydrophilic surface: 208.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02343551
NCID-ZINC01718177