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MMsINC code: MMs01938742

Type: Ionized
Formula: C₁₂H₁₀N₂O₆-2

SMILES:

O=C([O-])C1(Cc2cc([N+](=O)[O-])ccc2N(C1)C)C(=O)[O-]

InChI:

InChI=1/C12H12N2O6/c1-13-6-12(10(15)16,11(17)18)5-7-4-8(14(19)20)2-3-9(7)13/h2-4H,5-6H2,1H3,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6977 kcal/mol

Physical Properties
Molecular Weight: 278.22 g/mol	logS: -2.43001	SlogP: -1.92673	Reactive groups: 0

Topological Properties
Globularity: 0.106609	Sterimol/B1: 2.11762	Sterimol/B2: 3.29346	Sterimol/B3: 4.16306
Sterimol/B4: 7.50831	Sterimol/L: 12.7163

Surface and Volume Properties
Accessible surface: 441.031	Positive charged surface: 195.687	Negative charged surface: 245.344	Volume: 227
Hydrophobic surface: 212.083	Hydrophilic surface: 228.948

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01938741
IBS-ZINC05322614