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MMsINC code: MMs03081881

Type: Neutral
Formula: C₁₀H₁₀N₄O₂S

SMILES:

S(O)(=O)(=Nc1ncccn1)c1ccc(N)cc1

InChI:

InChI=1/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.6292 kcal/mol

Physical Properties
Molecular Weight: 250.282 g/mol	logS: -2.22507	SlogP: 1.2298	Reactive groups: 0

Topological Properties
Globularity: 0.0597344	Sterimol/B1: 3.12977	Sterimol/B2: 3.26807	Sterimol/B3: 3.72331
Sterimol/B4: 5.05414	Sterimol/L: 14.1382

Surface and Volume Properties
Accessible surface: 433.011	Positive charged surface: 259.849	Negative charged surface: 173.162	Volume: 210.25
Hydrophobic surface: 273.703	Hydrophilic surface: 159.308

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03081882
PUBCHEM-ZINC03873350