MMsINC Database Search


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MMsINC code: MMs03391715

Type: Neutral
Formula: C₁₃H₁₂N₄OS

SMILES:

s1cc(nc1-c1[nH]cnc1N)-c1ccc(OC)cc1

InChI:

InChI=1/C13H12N4OS/c1-18-9-4-2-8(3-5-9)10-6-19-13(17-10)11-12(14)16-7-15-11/h2-7H,14H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7119 kcal/mol

Physical Properties
Molecular Weight: 272.332 g/mol	logS: -3.99089	SlogP: 2.791	Reactive groups: 0

Topological Properties
Globularity: 0.00305244	Sterimol/B1: 2.37417	Sterimol/B2: 2.37622	Sterimol/B3: 4.22621
Sterimol/B4: 4.52363	Sterimol/L: 16.2329

Surface and Volume Properties
Accessible surface: 485.818	Positive charged surface: 316.681	Negative charged surface: 169.137	Volume: 247.625
Hydrophobic surface: 359.41	Hydrophilic surface: 126.408

Pharmacophoric Properties
Hydrogen bond donors: 3	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.