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MMsINC code: MMs00458399

Type: Ionized
Formula: C₁₄H₁₀N₂O₄-2

SMILES:

O=C([O-])c1cc(N)c(cc1)-c1ccc(cc1N)C(=O)[O-]

InChI:

InChI=1/C14H12N2O4/c15-11-5-7(13(17)18)1-3-9(11)10-4-2-8(14(19)20)6-12(10)16/h1-6H,15-16H2,(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)=81.0063 kcal/mol

Physical Properties
Molecular Weight: 270.244 g/mol	logS: -3.71272	SlogP: -0.755	Reactive groups: 0

Topological Properties
Globularity: 0.097415	Sterimol/B1: 2.28339	Sterimol/B2: 2.58253	Sterimol/B3: 4.07835
Sterimol/B4: 5.05241	Sterimol/L: 15.0833

Surface and Volume Properties
Accessible surface: 466.053	Positive charged surface: 225.104	Negative charged surface: 240.667	Volume: 237.625
Hydrophobic surface: 190.14	Hydrophilic surface: 275.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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:

MMs00458398
AURORAFEINCHEMIE-ZINC03953768