MMsINC Database Search


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MMsINC code: MMs02302883

Type: Neutral
Formula: C₆H₉N₃OS

SMILES:

S(C)c1nc(N)c(cn1)CO

InChI:

InChI=1/C6H9N3OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2,10H,3H2,1H3,(H2,7,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.7154 kcal/mol

Physical Properties
Molecular Weight: 171.224 g/mol	logS: -1.71404	SlogP: 0.5394	Reactive groups: 0

Topological Properties
Globularity: 0.02253	Sterimol/B1: 2.3746	Sterimol/B2: 2.37561	Sterimol/B3: 3.59037
Sterimol/B4: 4.66712	Sterimol/L: 11.2518

Surface and Volume Properties
Accessible surface: 355.871	Positive charged surface: 241.434	Negative charged surface: 114.437	Volume: 152.75
Hydrophobic surface: 159.75	Hydrophilic surface: 196.121

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.