MMsINC Database Search


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MMsINC code: MMs00771191

Type: Tautomer
Formula: C₁₅H₂₂N₄S

SMILES:

S=C(NC1CCCC1)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C15H22N4S/c20-15(17-13-5-1-2-6-13)19-11-9-18(10-12-19)14-7-3-4-8-16-14/h3-4,7-8,13H,1-2,5-6,9-12H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.445 kcal/mol

Physical Properties
Molecular Weight: 290.435 g/mol	logS: -2.83155	SlogP: 2.0207	Reactive groups: 0

Topological Properties
Globularity: 0.0931576	Sterimol/B1: 2.30579	Sterimol/B2: 3.66129	Sterimol/B3: 4.17143
Sterimol/B4: 6.8373	Sterimol/L: 16.1441

Surface and Volume Properties
Accessible surface: 540.131	Positive charged surface: 395.341	Negative charged surface: 144.79	Volume: 289.125
Hydrophobic surface: 462.104	Hydrophilic surface: 78.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00771190
CHEMBRIDGE-ZINC04546841