MMsINC Database Search


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MMsINC code: MMs01160145

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

s1nc(nc1NCCc1ncccc1)Cc1cc(OC)ccc1

InChI:

InChI=1/C17H18N4OS/c1-22-15-7-4-5-13(11-15)12-16-20-17(23-21-16)19-10-8-14-6-2-3-9-18-14/h2-7,9,11H,8,10,12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7577 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -3.52883	SlogP: 3.18704	Reactive groups: 0

Topological Properties
Globularity: 0.0464911	Sterimol/B1: 2.40164	Sterimol/B2: 3.37021	Sterimol/B3: 4.17396
Sterimol/B4: 7.79453	Sterimol/L: 18.4084

Surface and Volume Properties
Accessible surface: 614.036	Positive charged surface: 451.69	Negative charged surface: 162.347	Volume: 312.5
Hydrophobic surface: 528.71	Hydrophilic surface: 85.326

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.