MMsINC Database Search


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MMsINC code: MMs01898923

Type: Ionized
Formula: C₁₅H₁₀N₂O₅-2

SMILES:

O=C(Nc1cc(ccc1C)C(=O)[O-])c1cccnc1C(=O)[O-]

InChI:

InChI=1/C15H12N2O5/c1-8-4-5-9(14(19)20)7-11(8)17-13(18)10-3-2-6-16-12(10)15(21)22/h2-7H,1H3,(H,17,18)(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3367 kcal/mol

Physical Properties
Molecular Weight: 298.254 g/mol	logS: -2.86982	SlogP: -0.63068	Reactive groups: 0

Topological Properties
Globularity: 0.0276453	Sterimol/B1: 2.21634	Sterimol/B2: 2.3134	Sterimol/B3: 4.1358
Sterimol/B4: 8.07038	Sterimol/L: 14.8356

Surface and Volume Properties
Accessible surface: 487.972	Positive charged surface: 236.91	Negative charged surface: 251.061	Volume: 257.5
Hydrophobic surface: 293.086	Hydrophilic surface: 194.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs01898922
IBS-ZINC04823238