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MMsINC code: MMs02312570

Type: Ionized
Formula: C₉H₆N₂O₅-2

SMILES:

O=C([O-])c1c(cccc1NC(=O)N)C(=O)[O-]

InChI:

InChI=1/C9H8N2O5/c10-9(16)11-5-3-1-2-4(7(12)13)6(5)8(14)15/h1-3H,(H,12,13)(H,14,15)(H3,10,11,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9558 kcal/mol

Physical Properties
Molecular Weight: 222.156 g/mol	logS: -1.99388	SlogP: -2.0958	Reactive groups: 0

Topological Properties
Globularity: 0.0198818	Sterimol/B1: 2.5503	Sterimol/B2: 2.58122	Sterimol/B3: 3.08844
Sterimol/B4: 6.82572	Sterimol/L: 12.1186

Surface and Volume Properties
Accessible surface: 383.152	Positive charged surface: 162.454	Negative charged surface: 220.698	Volume: 177.5
Hydrophobic surface: 118.328	Hydrophilic surface: 264.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02312569
NCID-ZINC01677584