MMsINC Database Search


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MMsINC code: MMs00098445

Type: Neutral
Formula: C₁₂H₈N₄OS

SMILES:

s1nc2c(n1)cccc2NC(=O)c1cccnc1

InChI:

InChI=1/C12H8N4OS/c17-12(8-3-2-6-13-7-8)14-9-4-1-5-10-11(9)16-18-15-10/h1-7H,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1574 kcal/mol

Physical Properties
Molecular Weight: 256.289 g/mol	logS: -2.60648	SlogP: 2.3386	Reactive groups: 0

Topological Properties
Globularity: 0.0113621	Sterimol/B1: 2.13719	Sterimol/B2: 2.52646	Sterimol/B3: 3.03426
Sterimol/B4: 6.74457	Sterimol/L: 14.0336

Surface and Volume Properties
Accessible surface: 440.094	Positive charged surface: 284.266	Negative charged surface: 155.828	Volume: 219
Hydrophobic surface: 274.633	Hydrophilic surface: 165.461

Pharmacophoric Properties
Hydrogen bond donors: 1	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.