MMsINC Database Search


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MMsINC code: MMs03315340

Type: Neutral
Formula: C₈H₁₀N₄OS

SMILES:

S=C(NNC(=O)c1ccccc1N)N

InChI:

InChI=1/C8H10N4OS/c9-6-4-2-1-3-5(6)7(13)11-12-8(10)14/h1-4H,9H2,(H,11,13)(H3,10,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0617 kcal/mol

Physical Properties
Molecular Weight: 210.261 g/mol	logS: -2.33709	SlogP: -0.2532	Reactive groups: 0

Topological Properties
Globularity: 0.000882226	Sterimol/B1: 2.2976	Sterimol/B2: 2.3684	Sterimol/B3: 2.56408
Sterimol/B4: 6.11001	Sterimol/L: 13.4758

Surface and Volume Properties
Accessible surface: 406.358	Positive charged surface: 210.846	Negative charged surface: 195.512	Volume: 184.625
Hydrophobic surface: 158.902	Hydrophilic surface: 247.456

Pharmacophoric Properties
Hydrogen bond donors: 4	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.