MMsINC Database Search


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MMsINC code: MMs02887265

Type: Neutral
Formula: C₁₃H₁₃N₅OS

SMILES:

S(CCOc1ccccc1)c1nc(nc2[nH]cnc12)N

InChI:

InChI=1/C13H13N5OS/c14-13-17-11-10(15-8-16-11)12(18-13)20-7-6-19-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3323 kcal/mol

Physical Properties
Molecular Weight: 287.347 g/mol	logS: -4.97194	SlogP: 2.1062	Reactive groups: 0

Topological Properties
Globularity: 0.00487617	Sterimol/B1: 2.37405	Sterimol/B2: 2.37683	Sterimol/B3: 4.28376
Sterimol/B4: 5.48084	Sterimol/L: 17.3009

Surface and Volume Properties
Accessible surface: 530.805	Positive charged surface: 356.351	Negative charged surface: 174.453	Volume: 262.625
Hydrophobic surface: 330.906	Hydrophilic surface: 199.899

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.