MMsINC Database Search


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MMsINC code: MMs02186821

Type: Neutral
Formula: C₁₅H₁₀N₄OS

SMILES:

s1c2c(nc1/C(=N\Nc1cc(O)ccc1)/C#N)cccc2

InChI:

InChI=1/C15H10N4OS/c16-9-13(19-18-10-4-3-5-11(20)8-10)15-17-12-6-1-2-7-14(12)21-15/h1-8,18,20H/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6661 kcal/mol

Physical Properties
Molecular Weight: 294.338 g/mol	logS: -3.83806	SlogP: 3.34168	Reactive groups: 0

Topological Properties
Globularity: 0.00109234	Sterimol/B1: 2.15299	Sterimol/B2: 2.21701	Sterimol/B3: 4.64308
Sterimol/B4: 5.57608	Sterimol/L: 17.3592

Surface and Volume Properties
Accessible surface: 536.066	Positive charged surface: 266.084	Negative charged surface: 269.982	Volume: 265.125
Hydrophobic surface: 362.747	Hydrophilic surface: 173.319

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.