MMsINC Database Search


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MMsINC code: MMs00091459

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

s1cc(nc1Nc1ncccc1C)-c1ccc(O)cc1O

InChI:

InChI=1/C15H13N3O2S/c1-9-3-2-6-16-14(9)18-15-17-12(8-21-15)11-5-4-10(19)7-13(11)20/h2-8,19-20H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3882 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -3.36144	SlogP: 3.66832	Reactive groups: 0

Topological Properties
Globularity: 0.0051021	Sterimol/B1: 1.969	Sterimol/B2: 2.09634	Sterimol/B3: 2.5074
Sterimol/B4: 6.78877	Sterimol/L: 16.6793

Surface and Volume Properties
Accessible surface: 514.843	Positive charged surface: 312.423	Negative charged surface: 202.42	Volume: 271
Hydrophobic surface: 389.787	Hydrophilic surface: 125.056

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.