MMsINC Database Search


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MMsINC code: MMs03156769

Type: Neutral
Formula: C₁₉H₂₀N₆OS

SMILES:

s1cc(nc1Nc1cc(ccc1)C)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C19H20N6OS/c1-14-4-2-5-15(12-14)22-19-23-16(13-27-19)17(26)24-8-10-25(11-9-24)18-20-6-3-7-21-18/h2-7,12-13H,8-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.635 kcal/mol

Physical Properties
Molecular Weight: 380.476 g/mol	logS: -4.51874	SlogP: 2.94752	Reactive groups: 0

Topological Properties
Globularity: 0.0238343	Sterimol/B1: 2.77757	Sterimol/B2: 2.85357	Sterimol/B3: 3.73242
Sterimol/B4: 8.37557	Sterimol/L: 18.6479

Surface and Volume Properties
Accessible surface: 642.202	Positive charged surface: 446.295	Negative charged surface: 195.907	Volume: 353.375
Hydrophobic surface: 541.939	Hydrophilic surface: 100.263

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.