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MMsINC code: MMs03313452

Type: Ionized
Formula: C₁₃H₁₀N₂O₆-2

SMILES:

O=C1N(C(CCC(=O)[O-])C(=O)[O-])C(=O)c2c1cc(N)cc2

InChI:

InChI=1/C13H12N2O6/c14-6-1-2-7-8(5-6)12(19)15(11(7)18)9(13(20)21)3-4-10(16)17/h1-2,5,9H,3-4,14H2,(H,16,17)(H,20,21)/p-2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7205 kcal/mol

Physical Properties
Molecular Weight: 290.231 g/mol	logS: -2.25188	SlogP: -2.4866	Reactive groups: 0

Topological Properties
Globularity: 0.156036	Sterimol/B1: 2.89239	Sterimol/B2: 4.8589	Sterimol/B3: 5.34106
Sterimol/B4: 5.35736	Sterimol/L: 13.1382

Surface and Volume Properties
Accessible surface: 475.562	Positive charged surface: 223.309	Negative charged surface: 252.253	Volume: 242.125
Hydrophobic surface: 173.915	Hydrophilic surface: 301.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03313451
PUBCHEM-ZINC05581360