MMsINC Database Search


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MMsINC code: MMs00140754

Type: Neutral
Formula: C₁₃H₁₃N₅S₂

SMILES:

s1c(-c2nc(sc2)Nc2ncccc2C)c(nc1N)C

InChI:

InChI=1/C13H13N5S2/c1-7-4-3-5-15-11(7)18-13-17-9(6-19-13)10-8(2)16-12(14)20-10/h3-6H,1-2H3,(H2,14,16)(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1141 kcal/mol

Physical Properties
Molecular Weight: 303.414 g/mol	logS: -3.55978	SlogP: 3.60424	Reactive groups: 0

Topological Properties
Globularity: 0.00559595	Sterimol/B1: 2.11811	Sterimol/B2: 2.18143	Sterimol/B3: 2.51218
Sterimol/B4: 6.78526	Sterimol/L: 16.7291

Surface and Volume Properties
Accessible surface: 515.982	Positive charged surface: 317.054	Negative charged surface: 198.928	Volume: 268
Hydrophobic surface: 381.153	Hydrophilic surface: 134.829

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.