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NCID-ZINC00403072

MMsINC code: MMs02216636

Type: Tautomer
Formula: C₅H₅N₄S+

SMILES:

S=C1Nc2[nH+]c[nH]c2C=N1

InChI:

InChI=1/C5H4N4S/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.43376 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.189 g/mol	logS: -2.17162	SlogP: -0.0419	Reactive groups: 0

Topological Properties
Globularity: 1.74868e-08	Sterimol/B1: 2.33257	Sterimol/B2: 2.33343	Sterimol/B3: 2.55735
Sterimol/B4: 5.23985	Sterimol/L: 10.9487

Surface and Volume Properties
Accessible surface: 307.216	Positive charged surface: 209.028	Negative charged surface: 98.1878	Volume: 130.5
Hydrophobic surface: 43.0725	Hydrophilic surface: 264.1435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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:

MMs02216635
NCID-ZINC00403072