MMsINC Database Search


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MMsINC code: MMs02609146

Type: Neutral
Formula: C₁₂H₁₃N₃OS

SMILES:

s1cccc1-c1cnc(nc1)N1CCOCC1

InChI:

InChI=1/C12H13N3OS/c1-2-11(17-7-1)10-8-13-12(14-9-10)15-3-5-16-6-4-15/h1-2,7-9H,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1352 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -3.1573	SlogP: 2.0417	Reactive groups: 0

Topological Properties
Globularity: 0.0243284	Sterimol/B1: 2.77571	Sterimol/B2: 3.06066	Sterimol/B3: 3.08736
Sterimol/B4: 4.39683	Sterimol/L: 14.8783

Surface and Volume Properties
Accessible surface: 449.037	Positive charged surface: 314.45	Negative charged surface: 134.587	Volume: 228.5
Hydrophobic surface: 402.901	Hydrophilic surface: 46.136

Pharmacophoric Properties
Hydrogen bond donors: 0	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.