MMsINC Database Search


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MMsINC code: MMs01373717

Type: Neutral
Formula: C₁₆H₁₈N₄OS

SMILES:

s1c2nc(nc(NCCOC)c2c(C)c1C)-c1cccnc1

InChI:

InChI=1/C16H18N4OS/c1-10-11(2)22-16-13(10)15(18-7-8-21-3)19-14(20-16)12-5-4-6-17-9-12/h4-6,9H,7-8H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0209 kcal/mol

Physical Properties
Molecular Weight: 314.413 g/mol	logS: -4.70441	SlogP: 3.42844	Reactive groups: 0

Topological Properties
Globularity: 0.0274738	Sterimol/B1: 2.69263	Sterimol/B2: 3.37804	Sterimol/B3: 5.29203
Sterimol/B4: 7.61989	Sterimol/L: 14.8819

Surface and Volume Properties
Accessible surface: 565.928	Positive charged surface: 394.303	Negative charged surface: 160.824	Volume: 299.625
Hydrophobic surface: 498.928	Hydrophilic surface: 67

Pharmacophoric Properties
Hydrogen bond donors: 1	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.