MMsINC Database Search


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MMsINC code: MMs00309490

Type: Tautomer
Formula: C₁₆H₁₃N₅S

SMILES:

s1cc(nc1Nc1ncccc1)-c1n2c(nc1C)C=CC=C2

InChI:

InChI=1/C16H13N5S/c1-11-15(21-9-5-3-7-14(21)18-11)12-10-22-16(19-12)20-13-6-2-4-8-17-13/h2-10H,1H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4816 kcal/mol

Physical Properties
Molecular Weight: 307.381 g/mol	logS: -3.4379	SlogP: 3.95112	Reactive groups: 0

Topological Properties
Globularity: 0.0112192	Sterimol/B1: 2.16405	Sterimol/B2: 2.25214	Sterimol/B3: 2.96908
Sterimol/B4: 7.62129	Sterimol/L: 17.0168

Surface and Volume Properties
Accessible surface: 533.93	Positive charged surface: 304.249	Negative charged surface: 229.681	Volume: 285.25
Hydrophobic surface: 461.867	Hydrophilic surface: 72.063

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00309489
ASINEX-ZINC04133860