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MMsINC code: MMs03787754

Type: Ionized
Formula: C₁₀H₈N₂O₅-2

SMILES:

O=C(NC(CC(=O)[O-])C(=O)[O-])c1ccncc1

InChI:

InChI=1/C10H10N2O5/c13-8(14)5-7(10(16)17)12-9(15)6-1-3-11-4-2-6/h1-4,7H,5H2,(H,12,15)(H,13,14)(H,16,17)/p-2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9822 kcal/mol

Physical Properties
Molecular Weight: 236.183 g/mol	logS: -0.66737	SlogP: -2.9301	Reactive groups: 0

Topological Properties
Globularity: 0.0448266	Sterimol/B1: 2.82805	Sterimol/B2: 3.26125	Sterimol/B3: 3.39664
Sterimol/B4: 5.65604	Sterimol/L: 11.9642

Surface and Volume Properties
Accessible surface: 409.761	Positive charged surface: 211.167	Negative charged surface: 198.594	Volume: 196.75
Hydrophobic surface: 196.506	Hydrophilic surface: 213.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs03787753
PUBCHEM-ZINC06537053