MMsINC Database Search


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MMsINC code: MMs03430814

Type: Neutral
Formula: C₁₂H₁₀N₄OS

SMILES:

S(c1ccc(OC)cc1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C12H10N4OS/c1-17-8-2-4-9(5-3-8)18-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0277 kcal/mol

Physical Properties
Molecular Weight: 258.305 g/mol	logS: -4.67884	SlogP: 2.5127	Reactive groups: 0

Topological Properties
Globularity: 0.0712197	Sterimol/B1: 3.32838	Sterimol/B2: 3.60297	Sterimol/B3: 4.28606
Sterimol/B4: 4.63036	Sterimol/L: 15.5212

Surface and Volume Properties
Accessible surface: 467.398	Positive charged surface: 335.315	Negative charged surface: 132.083	Volume: 231.375
Hydrophobic surface: 315.924	Hydrophilic surface: 151.474

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.