MMsINC Database Search


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MMsINC code: MMs02129591

Type: Neutral
Formula: C₁₀H₁₁N₅S

SMILES:

S(c1ccccc1N)c1nc(nc(N)c1)N

InChI:

InChI=1/C10H11N5S/c11-6-3-1-2-4-7(6)16-9-5-8(12)14-10(13)15-9/h1-5H,11H2,(H4,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.0774953 kcal/mol

Physical Properties
Molecular Weight: 233.299 g/mol	logS: -3.5199	SlogP: 1.3744	Reactive groups: 0

Topological Properties
Globularity: 0.16609	Sterimol/B1: 3.92601	Sterimol/B2: 4.24761	Sterimol/B3: 4.28661
Sterimol/B4: 4.66656	Sterimol/L: 12.944

Surface and Volume Properties
Accessible surface: 429.625	Positive charged surface: 279.011	Negative charged surface: 150.614	Volume: 210
Hydrophobic surface: 179.626	Hydrophilic surface: 249.999

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: no related molecules available.