MMsINC Database Search


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MMsINC code: MMs02411403

Type: Neutral
Formula: C₁₀H₁₁N₅O₂S

SMILES:

S(=O)(=O)(N)c1ccc(N=Nc2nc([nH]c2)C)cc1

InChI:

InChI=1/C10H11N5O2S/c1-7-12-6-10(13-7)15-14-8-2-4-9(5-3-8)18(11,16)17/h2-6H,1H3,(H,12,13)(H2,11,16,17)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1255 kcal/mol

Physical Properties
Molecular Weight: 265.297 g/mol	logS: -2.41206	SlogP: 1.78092	Reactive groups: 0

Topological Properties
Globularity: 0.0211374	Sterimol/B1: 2.68551	Sterimol/B2: 2.95934	Sterimol/B3: 3.02391
Sterimol/B4: 5.413	Sterimol/L: 16.2806

Surface and Volume Properties
Accessible surface: 485.591	Positive charged surface: 266.845	Negative charged surface: 218.746	Volume: 223.5
Hydrophobic surface: 275.002	Hydrophilic surface: 210.589

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02411404
NCID-ZINC04877446