MMsINC Database Search


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MMsINC code: MMs02409388

Type: Tautomer
Formula: C₉H₁₃N₅S

SMILES:

SCc1ccccc1NC(NC(N)=N)=N

InChI:

InChI=1/C9H13N5S/c10-8(11)14-9(12)13-7-4-2-1-3-6(7)5-15/h1-4,15H,5H2,(H6,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2787 kcal/mol

Physical Properties
Molecular Weight: 223.304 g/mol	logS: -3.12625	SlogP: 1.21254	Reactive groups: 1

Topological Properties
Globularity: 0.119717	Sterimol/B1: 3.20477	Sterimol/B2: 3.71441	Sterimol/B3: 3.9503
Sterimol/B4: 5.67682	Sterimol/L: 13.1431

Surface and Volume Properties
Accessible surface: 433.903	Positive charged surface: 280.741	Negative charged surface: 153.162	Volume: 207.625
Hydrophobic surface: 193.422	Hydrophilic surface: 240.481

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02409387
NCID-ZINC04809419