MMsINC Database Search


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MMsINC code: MMs02162680

Type: Neutral
Formula: C₇H₉N₃OS

SMILES:

S(C/C(=N\O)/N)c1ncccc1

InChI:

InChI=1/C7H9N3OS/c8-6(10-11)5-12-7-3-1-2-4-9-7/h1-4,11H,5H2,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8636 kcal/mol

Physical Properties
Molecular Weight: 183.235 g/mol	logS: -1.55318	SlogP: 0.9201	Reactive groups: 0

Topological Properties
Globularity: 0.00733918	Sterimol/B1: 2.37426	Sterimol/B2: 2.37585	Sterimol/B3: 3.01454
Sterimol/B4: 4.77735	Sterimol/L: 12.6944

Surface and Volume Properties
Accessible surface: 380.397	Positive charged surface: 249.029	Negative charged surface: 131.368	Volume: 166.5
Hydrophobic surface: 201.446	Hydrophilic surface: 178.951

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.