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ASINEX-ZINC00967483

MMsINC code: MMs00226582

Type: Tautomer
Formula: C₅H₅N₅S

SMILES:

Sc1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C5H5N5S/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3598 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 167.196 g/mol	logS: -3.1238	SlogP: 0.2238	Reactive groups: 0

Topological Properties
Globularity: 0.0177451	Sterimol/B1: 2.16209	Sterimol/B2: 2.27363	Sterimol/B3: 2.69354
Sterimol/B4: 5.60764	Sterimol/L: 10.1293

Surface and Volume Properties
Accessible surface: 328.751	Positive charged surface: 212.648	Negative charged surface: 116.103	Volume: 134.75
Hydrophobic surface: 68.9015	Hydrophilic surface: 259.8495

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs00226581
ASINEX-ZINC00967483