MMsINC Database Search


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MMsINC code: MMs00059331

Type: Ionized
Formula: C₉H₅N₂O₄-

SMILES:

O=C1Nc2cc(ccc2NC1=O)C(=O)[O-]

InChI:

InChI=1/C9H6N2O4/c12-7-8(13)11-6-3-4(9(14)15)1-2-5(6)10-7/h1-3H,(H,10,12)(H,11,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8639 kcal/mol

Physical Properties
Molecular Weight: 205.149 g/mol	logS: -2.16775	SlogP: -1.0593	Reactive groups: 0

Topological Properties
Globularity: 6.13181e-09	Sterimol/B1: 2.09703	Sterimol/B2: 2.09714	Sterimol/B3: 3.01978
Sterimol/B4: 5.03095	Sterimol/L: 12.1376

Surface and Volume Properties
Accessible surface: 353.38	Positive charged surface: 156.901	Negative charged surface: 196.479	Volume: 165.125
Hydrophobic surface: 115.026	Hydrophilic surface: 238.354

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00059330
ASINEX-ZINC00015171