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MMsINC code: MMs03264712

Type: Neutral
Formula: C₁₅H₁₁N₃O₄S

SMILES:

S(O)(=O)(=O)c1cc(N=Nc2ncccc2)c(O)c2c1cccc2

InChI:

InChI=1/C15H11N3O4S/c19-15-11-6-2-1-5-10(11)13(23(20,21)22)9-12(15)17-18-14-7-3-4-8-16-14/h1-9,19H,(H,20,21,22)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2288 kcal/mol

Physical Properties
Molecular Weight: 329.336 g/mol	logS: -3.8968	SlogP: 3.0368	Reactive groups: 0

Topological Properties
Globularity: 0.00800176	Sterimol/B1: 2.44308	Sterimol/B2: 3.35526	Sterimol/B3: 4.13213
Sterimol/B4: 6.58976	Sterimol/L: 16.2742

Surface and Volume Properties
Accessible surface: 539.704	Positive charged surface: 271.408	Negative charged surface: 257.226	Volume: 272.25
Hydrophobic surface: 363.747	Hydrophilic surface: 175.957

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs03264713
PUBCHEM-ZINC05422295