MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02672751

Type: Neutral
Formula: C₁₀H₁₁N₅O₂S

SMILES:

S(=O)(=O)(N)c1ccc(Nc2ncnc(N)c2)cc1

InChI:

InChI=1/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.53807 kcal/mol

Physical Properties
Molecular Weight: 265.297 g/mol	logS: -2.47807	SlogP: 0.4498	Reactive groups: 0

Topological Properties
Globularity: 0.0360258	Sterimol/B1: 2.48175	Sterimol/B2: 2.76083	Sterimol/B3: 3.49948
Sterimol/B4: 5.90152	Sterimol/L: 15.3489

Surface and Volume Properties
Accessible surface: 462.795	Positive charged surface: 282.638	Negative charged surface: 180.157	Volume: 221.125
Hydrophobic surface: 177.93	Hydrophilic surface: 284.865

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02672752
PUBCHEM-ZINC00394592