MMsINC Database Search


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MMsINC code: MMs00140836

Type: Neutral
Formula: C₁₃H₁₀N₄OS

SMILES:

s1cc(nc1Nc1ncccn1)-c1ccc(O)cc1

InChI:

InChI=1/C13H10N4OS/c18-10-4-2-9(3-5-10)11-8-19-13(16-11)17-12-14-6-1-7-15-12/h1-8,18H,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1244 kcal/mol

Physical Properties
Molecular Weight: 270.316 g/mol	logS: -4.0144	SlogP: 3.0493	Reactive groups: 0

Topological Properties
Globularity: 0.00128845	Sterimol/B1: 2.1491	Sterimol/B2: 2.23331	Sterimol/B3: 3.7476
Sterimol/B4: 4.19338	Sterimol/L: 16.8217

Surface and Volume Properties
Accessible surface: 480.619	Positive charged surface: 300.726	Negative charged surface: 179.892	Volume: 239.75
Hydrophobic surface: 356.49	Hydrophilic surface: 124.129

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.