MMsINC Database Search


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MMsINC code: MMs00122846

Type: Ionized
Formula: C₁₀H₇N₂O₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)c2c1c(N)ccc2

InChI:

InChI=1/C10H8N2O4/c11-6-3-1-2-5-8(6)10(16)12(9(5)15)4-7(13)14/h1-3H,4,11H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2344 kcal/mol

Physical Properties
Molecular Weight: 219.176 g/mol	logS: -1.9119	SlogP: -1.3853	Reactive groups: 0

Topological Properties
Globularity: 0.0540497	Sterimol/B1: 2.70185	Sterimol/B2: 3.13133	Sterimol/B3: 3.57908
Sterimol/B4: 5.58558	Sterimol/L: 12.2186

Surface and Volume Properties
Accessible surface: 386.093	Positive charged surface: 200.724	Negative charged surface: 185.369	Volume: 181.5
Hydrophobic surface: 173.601	Hydrophilic surface: 212.492

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

MMs00122845
ASINEX-ZINC00351996