MMsINC Database Search


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MMsINC code: MMs02139575

Type: Neutral
Formula: C₉H₁₀N₄S

SMILES:

s1c(-c2nc(ncc2)N)c(nc1C)C

InChI:

InChI=1/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.96549 kcal/mol

Physical Properties
Molecular Weight: 206.273 g/mol	logS: -2.14965	SlogP: 1.79914	Reactive groups: 0

Topological Properties
Globularity: 0.0149836	Sterimol/B1: 2.27347	Sterimol/B2: 2.51203	Sterimol/B3: 2.51249
Sterimol/B4: 6.86198	Sterimol/L: 12.7307

Surface and Volume Properties
Accessible surface: 404.384	Positive charged surface: 262.975	Negative charged surface: 141.409	Volume: 191
Hydrophobic surface: 289.017	Hydrophilic surface: 115.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.