MMsINC Database Search


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MMsINC code: MMs02460033

Type: Ionized
Formula: C₈H₅N₂O₄-

SMILES:

O=C(\C=N/O)c1ncc(cc1)C(=O)[O-]

InChI:

InChI=1/C8H6N2O4/c11-7(4-10-14)6-2-1-5(3-9-6)8(12)13/h1-4,14H,(H,12,13)/p-1/b10-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1771 kcal/mol

Physical Properties
Molecular Weight: 193.138 g/mol	logS: -0.66219	SlogP: -0.9122	Reactive groups: 0

Topological Properties
Globularity: 0.0970788	Sterimol/B1: 2.82875	Sterimol/B2: 3.31108	Sterimol/B3: 3.34571
Sterimol/B4: 4.81169	Sterimol/L: 11.605

Surface and Volume Properties
Accessible surface: 367.734	Positive charged surface: 183.169	Negative charged surface: 184.565	Volume: 159
Hydrophobic surface: 132.367	Hydrophilic surface: 235.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02460032
NCID-ZINC05410585