MMsINC Database Search


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MMsINC code: MMs03808269

Type: Neutral
Formula: C₁₅H₈N₂O₈

SMILES:

O1c2c(c(O)c([N+](=O)[O-])c(O)c2[N+](=O)[O-])C(=O)C=C1c1ccccc
1

InChI:

InChI=1/C15H8N2O8/c18-8-6-9(7-4-2-1-3-5-7)25-15-10(8)13(19)11(16(21)22)14(20)12(15)17(23)24/h1-6,19-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.893 kcal/mol

Physical Properties
Molecular Weight: 344.235 g/mol	logS: -5.40505	SlogP: 2.5304	Reactive groups: 1

Topological Properties
Globularity: 0.0105857	Sterimol/B1: 2.8634	Sterimol/B2: 2.86642	Sterimol/B3: 4.7046
Sterimol/B4: 5.46767	Sterimol/L: 15.5242

Surface and Volume Properties
Accessible surface: 511.337	Positive charged surface: 191.698	Negative charged surface: 319.639	Volume: 266.5
Hydrophobic surface: 253.419	Hydrophilic surface: 257.918

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: no related molecules available.