MMsINC Database Search


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MMsINC code: MMs03719514

Type: Neutral
Formula: C₁₁H₁₁N₃OS

SMILES:

s1c(nc(C)c1/C(=N\O)/C)-c1cccnc1

InChI:

InChI=1/C11H11N3OS/c1-7-10(8(2)14-15)16-11(13-7)9-4-3-5-12-6-9/h3-6,15H,1-2H3/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6223 kcal/mol

Physical Properties
Molecular Weight: 233.295 g/mol	logS: -2.27583	SlogP: 2.71172	Reactive groups: 0

Topological Properties
Globularity: 0.00966589	Sterimol/B1: 2.18792	Sterimol/B2: 2.2852	Sterimol/B3: 2.51228
Sterimol/B4: 6.35459	Sterimol/L: 14.7801

Surface and Volume Properties
Accessible surface: 443.507	Positive charged surface: 287.005	Negative charged surface: 156.502	Volume: 215.375
Hydrophobic surface: 344.421	Hydrophilic surface: 99.086

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.