MMsINC Database Search


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MMsINC code: MMs02032825

Type: Neutral
Formula: C₉H₉N₅OS

SMILES:

S(Cc1cccnc1)C1=NN=CC(=O)N1N

InChI:

InChI=1/C9H9N5OS/c10-14-8(15)5-12-13-9(14)16-6-7-2-1-3-11-4-7/h1-5H,6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.838 kcal/mol

Physical Properties
Molecular Weight: 235.271 g/mol	logS: -2.1708	SlogP: 0.6389	Reactive groups: 0

Topological Properties
Globularity: 0.0687672	Sterimol/B1: 2.60283	Sterimol/B2: 3.66914	Sterimol/B3: 4.22435
Sterimol/B4: 4.55906	Sterimol/L: 14.3235

Surface and Volume Properties
Accessible surface: 426.487	Positive charged surface: 270.693	Negative charged surface: 155.794	Volume: 203.25
Hydrophobic surface: 208.435	Hydrophilic surface: 218.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.