MMsINC Database Search


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MMsINC code: MMs03012320

Type: Neutral
Formula: C₁₃H₁₆N₄OS

SMILES:

S(CCOc1cc(ccc1)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C13H16N4OS/c1-9-3-2-4-10(7-9)18-5-6-19-13-16-11(14)8-12(15)17-13/h2-4,7-8H,5-6H2,1H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3571 kcal/mol

Physical Properties
Molecular Weight: 276.364 g/mol	logS: -4.2938	SlogP: 2.12052	Reactive groups: 0

Topological Properties
Globularity: 0.00611889	Sterimol/B1: 2.37793	Sterimol/B2: 2.51231	Sterimol/B3: 3.05557
Sterimol/B4: 5.92186	Sterimol/L: 17.7779

Surface and Volume Properties
Accessible surface: 541.346	Positive charged surface: 350.927	Negative charged surface: 190.419	Volume: 261.625
Hydrophobic surface: 318.843	Hydrophilic surface: 222.503

Pharmacophoric Properties
Hydrogen bond donors: 2	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.