MMsINC Database Search


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MMsINC code: MMs03808904

Type: Neutral
Formula: C₁₂H₉N₅OS

SMILES:

SC1=NN=CC(=O)N1\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H9N5OS/c18-11-7-14-16-12(19)17(11)15-6-8-5-13-10-4-2-1-3-9(8)10/h1-7,13H,(H,16,19)/b15-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1446 kcal/mol

Physical Properties
Molecular Weight: 271.304 g/mol	logS: -3.86874	SlogP: 1.6156	Reactive groups: 0

Topological Properties
Globularity: 0.0899106	Sterimol/B1: 2.51767	Sterimol/B2: 3.01495	Sterimol/B3: 4.84609
Sterimol/B4: 6.72095	Sterimol/L: 13.8483

Surface and Volume Properties
Accessible surface: 470.386	Positive charged surface: 237.213	Negative charged surface: 227.609	Volume: 235.5
Hydrophobic surface: 247.196	Hydrophilic surface: 223.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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.