MMsINC Database Search


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MMsINC code: MMs00869003

Type: Neutral
Formula: C₉H₆N₄OS

SMILES:

S1C=2N(N=C1N)C(=O)c1c(N=2)cccc1

InChI:

InChI=1/C9H6N4OS/c10-8-12-13-7(14)5-3-1-2-4-6(5)11-9(13)15-8/h1-4H,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5339 kcal/mol

Physical Properties
Molecular Weight: 218.24 g/mol	logS: -3.22764	SlogP: 1.1064	Reactive groups: 0

Topological Properties
Globularity: 8.16019e-08	Sterimol/B1: 2.18324	Sterimol/B2: 2.18676	Sterimol/B3: 3.40869
Sterimol/B4: 4.72916	Sterimol/L: 12.9345

Surface and Volume Properties
Accessible surface: 384.848	Positive charged surface: 195.19	Negative charged surface: 189.658	Volume: 180.75
Hydrophobic surface: 169.406	Hydrophilic surface: 215.442

Pharmacophoric Properties
Hydrogen bond donors: 1	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.