MMsINC Database Search


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MMsINC code: MMs00449302

Type: Ionized
Formula: C₉H₇N₂O₄-

SMILES:

O=C([O-])c1ccccc1NC(=O)C(=O)N

InChI:

InChI=1/C9H8N2O4/c10-7(12)8(13)11-6-4-2-1-3-5(6)9(14)15/h1-4H,(H2,10,12)(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)=29.9615 kcal/mol

Physical Properties
Molecular Weight: 207.165 g/mol	logS: -2.09538	SlogP: -1.5261	Reactive groups: 0

Topological Properties
Globularity: 9.76784e-09	Sterimol/B1: 2.097	Sterimol/B2: 2.0977	Sterimol/B3: 3.50987
Sterimol/B4: 5.86712	Sterimol/L: 12.3717

Surface and Volume Properties
Accessible surface: 376.083	Positive charged surface: 190.555	Negative charged surface: 185.527	Volume: 176
Hydrophobic surface: 151.004	Hydrophilic surface: 225.079

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:

MMs00449301
AURORAFEINCHEMIE-ZINC02023959