MMsINC Database Search


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MMsINC code: MMs00547381

Type: Neutral
Formula: C₆H₅N₃O₄

SMILES:

O=[N+]([O-])[C-]([N+](=O)[O-])[n+]1ccccc1

InChI:

InChI=1/C6H5N3O4/c10-8(11)6(9(12)13)7-4-2-1-3-5-7/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.64481 kcal/mol

Physical Properties
Molecular Weight: 183.123 g/mol	logS: -1.61124	SlogP: -0.17741	Reactive groups: 1

Topological Properties
Globularity: 0.0537702	Sterimol/B1: 2.9341	Sterimol/B2: 2.93635	Sterimol/B3: 3.72414
Sterimol/B4: 3.72588	Sterimol/L: 10.3098

Surface and Volume Properties
Accessible surface: 325.957	Positive charged surface: 106.859	Negative charged surface: 219.098	Volume: 140.125
Hydrophobic surface: 173.992	Hydrophilic surface: 151.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 3
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.