MMsINC Database Search


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MMsINC code: MMs02247241

Type: Ionized
Formula: C₆H₄N₃O₃-

SMILES:

O=C([O-])c1ccc(nc1)N=NO

InChI:

InChI=1/C6H5N3O3/c10-6(11)4-1-2-5(7-3-4)8-9-12/h1-3H,(H,10,11)(H,7,8,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9343 kcal/mol

Physical Properties
Molecular Weight: 166.116 g/mol	logS: -0.45724	SlogP: -0.082	Reactive groups: 0

Topological Properties
Globularity: 0.008621	Sterimol/B1: 2.10316	Sterimol/B2: 2.38775	Sterimol/B3: 2.76098
Sterimol/B4: 4.84862	Sterimol/L: 12.003

Surface and Volume Properties
Accessible surface: 329.32	Positive charged surface: 142.818	Negative charged surface: 186.502	Volume: 133.125
Hydrophobic surface: 151.856	Hydrophilic surface: 177.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02247240
NCID-ZINC01592870