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MMsINC code: MMs02273846

Type: Tautomer
Formula: C₇H₉N₄S+

SMILES:

S=C1N=C(Nc2[nH+]c[nH]c12)CC

InChI:

InChI=1/C7H8N4S/c1-2-4-10-6-5(7(12)11-4)8-3-9-6/h3H,2H2,1H3,(H2,8,9,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3994 kcal/mol

Physical Properties
Molecular Weight: 181.243 g/mol	logS: -2.69787	SlogP: 0.7383	Reactive groups: 0

Topological Properties
Globularity: 0.0612255	Sterimol/B1: 2.12164	Sterimol/B2: 3.4483	Sterimol/B3: 3.55151
Sterimol/B4: 5.93604	Sterimol/L: 11.5384

Surface and Volume Properties
Accessible surface: 370.747	Positive charged surface: 250.221	Negative charged surface: 120.526	Volume: 162.375
Hydrophobic surface: 124.96	Hydrophilic surface: 245.787

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:

MMs02273845
NCID-ZINC01628000