MMsINC Database Search


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MMsINC code: MMs02377598

Type: Neutral
Formula: C₁₁H₁₀N₆S

SMILES:

s1nc2c(nc(nc2NCc2ccccc2)N)n1

InChI:

InChI=1/C11H10N6S/c12-11-14-9(8-10(15-11)17-18-16-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0839 kcal/mol

Physical Properties
Molecular Weight: 258.309 g/mol	logS: -3.76023	SlogP: 1.942	Reactive groups: 0

Topological Properties
Globularity: 0.0819901	Sterimol/B1: 3.61719	Sterimol/B2: 3.61808	Sterimol/B3: 4.61477
Sterimol/B4: 5.53252	Sterimol/L: 13.7258

Surface and Volume Properties
Accessible surface: 467.315	Positive charged surface: 308.056	Negative charged surface: 159.259	Volume: 224.25
Hydrophobic surface: 216.737	Hydrophilic surface: 250.578

Pharmacophoric Properties
Hydrogen bond donors: 2	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.