MMsINC Database Search


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MMsINC code: MMs03916589

Type: Neutral
Formula: C₆H₄N₂O₅

SMILES:

Oc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1

InChI:

InChI=1/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9988 kcal/mol

Physical Properties
Molecular Weight: 184.107 g/mol	logS: -2.60339	SlogP: 1.2086	Reactive groups: 0

Topological Properties
Globularity: 0.0306619	Sterimol/B1: 2.41376	Sterimol/B2: 2.65917	Sterimol/B3: 2.93629
Sterimol/B4: 5.76098	Sterimol/L: 9.72625

Surface and Volume Properties
Accessible surface: 326.498	Positive charged surface: 112.855	Negative charged surface: 213.644	Volume: 135.875
Hydrophobic surface: 128.427	Hydrophilic surface: 198.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.