MMsINC Database Search


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MMsINC code: MMs02299825

Type: Ionized
Formula: C₁₄H₁₀N₂O₄-2

SMILES:

O=C([O-])c1ccc(nc1-c1nc(ccc1C(=O)[O-])C)C

InChI:

InChI=1/C14H12N2O4/c1-7-3-5-9(13(17)18)11(15-7)12-10(14(19)20)6-4-8(2)16-12/h3-6H,1-2H3,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0153 kcal/mol

Physical Properties
Molecular Weight: 270.244 g/mol	logS: -2.31906	SlogP: -0.51256	Reactive groups: 0

Topological Properties
Globularity: 0.159348	Sterimol/B1: 2.38088	Sterimol/B2: 4.26047	Sterimol/B3: 5.31833
Sterimol/B4: 6.68663	Sterimol/L: 12.1427

Surface and Volume Properties
Accessible surface: 476.115	Positive charged surface: 228.419	Negative charged surface: 247.696	Volume: 240
Hydrophobic surface: 315.826	Hydrophilic surface: 160.289

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02299824
NCID-ZINC01663388