MMsINC Database Search


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MMsINC code: MMs00024780

Type: Ionized
Formula: C₁₂H₁₀N₃O₃S-

SMILES:

S(=O)(=O)([O-])c1ccc(N=Nc2ccc(N)cc2)cc1

InChI:

InChI=1/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)/p-1/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6031 kcal/mol

Physical Properties
Molecular Weight: 276.296 g/mol	logS: -3.12015	SlogP: 2.5883	Reactive groups: 0

Topological Properties
Globularity: 0.022964	Sterimol/B1: 2.37618	Sterimol/B2: 2.87497	Sterimol/B3: 3.33087
Sterimol/B4: 4.65546	Sterimol/L: 16.3117

Surface and Volume Properties
Accessible surface: 487.677	Positive charged surface: 219.713	Negative charged surface: 267.964	Volume: 232.5
Hydrophobic surface: 309.72	Hydrophilic surface: 177.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs00024779
ALFAAESAR-ZINC04365599