MMsINC Database Search


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MMsINC code: MMs02226745

Type: Neutral
Formula: C₇H₅N₃O₃

SMILES:

O=[N+]([O-])c1c2ccc[n+]([O-])c2[nH]c1

InChI:

InChI=1/C7H5N3O3/c11-9-3-1-2-5-6(10(12)13)4-8-7(5)9/h1-4,8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4048 kcal/mol

Physical Properties
Molecular Weight: 179.135 g/mol	logS: -3.24978	SlogP: 0.7095	Reactive groups: 0

Topological Properties
Globularity: 2.22452e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09899	Sterimol/B3: 2.72985
Sterimol/B4: 5.48838	Sterimol/L: 10.7643

Surface and Volume Properties
Accessible surface: 333.961	Positive charged surface: 115.735	Negative charged surface: 211.568	Volume: 144
Hydrophobic surface: 152.834	Hydrophilic surface: 181.127

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.