MMsINC Database Search


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MMsINC code: MMs03801554

Type: Neutral
Formula: C₁₄H₆N₂O₈

SMILES:

O1c2c(cc([N+](=O)[O-])cc2C(O)=O)C(=O)c2cc([N+](=O)[O-])ccc12

InChI:

InChI=1/C14H6N2O8/c17-12-8-3-6(15(20)21)1-2-11(8)24-13-9(12)4-7(16(22)23)5-10(13)14(18)19/h1-5H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4178 kcal/mol

Physical Properties
Molecular Weight: 330.208 g/mol	logS: -5.5565	SlogP: 2.5379	Reactive groups: 0

Topological Properties
Globularity: 0.00431564	Sterimol/B1: 2.16848	Sterimol/B2: 2.44185	Sterimol/B3: 4.10061
Sterimol/B4: 6.26512	Sterimol/L: 15.4079

Surface and Volume Properties
Accessible surface: 488.538	Positive charged surface: 189.098	Negative charged surface: 299.44	Volume: 249.125
Hydrophobic surface: 198.227	Hydrophilic surface: 290.311

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03801555
PUBCHEM-ZINC06567568