MMsINC Database Search


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MMsINC code: MMs00133422

Type: Neutral
Formula: C₉H₉N₅OS

SMILES:

S(CC(=O)N)c1nncn1-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0754 kcal/mol

Physical Properties
Molecular Weight: 235.271 g/mol	logS: -2.34481	SlogP: 0.2397	Reactive groups: 0

Topological Properties
Globularity: 0.0445144	Sterimol/B1: 2.1479	Sterimol/B2: 3.3612	Sterimol/B3: 3.85656
Sterimol/B4: 5.67145	Sterimol/L: 13.4854

Surface and Volume Properties
Accessible surface: 431.463	Positive charged surface: 274.49	Negative charged surface: 156.973	Volume: 203.875
Hydrophobic surface: 231.084	Hydrophilic surface: 200.379

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.