MMsINC Database Search


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MMsINC code: MMs00405065

Type: Neutral
Formula: C₁₃H₁₁N₃OS

SMILES:

s1c2ncnc(Nc3cc(O)ccc3)c2cc1C

InChI:

InChI=1/C13H11N3OS/c1-8-5-11-12(14-7-15-13(11)18-8)16-9-3-2-4-10(17)6-9/h2-7,17H,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0129 kcal/mol

Physical Properties
Molecular Weight: 257.317 g/mol	logS: -4.43569	SlogP: 3.44892	Reactive groups: 0

Topological Properties
Globularity: 0.0377495	Sterimol/B1: 2.78068	Sterimol/B2: 2.99434	Sterimol/B3: 3.2469
Sterimol/B4: 6.24639	Sterimol/L: 14.5036

Surface and Volume Properties
Accessible surface: 469.927	Positive charged surface: 266.958	Negative charged surface: 197.157	Volume: 233.875
Hydrophobic surface: 339.187	Hydrophilic surface: 130.74

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.