MMsINC Database Search


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MMsINC code: MMs01874144

Type: Tautomer
Formula: C₈H₈N₄S

SMILES:

S(C(N)=N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C8H8N4S/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H3,9,10)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2814 kcal/mol

Physical Properties
Molecular Weight: 192.246 g/mol	logS: -3.963	SlogP: 1.54847	Reactive groups: 0

Topological Properties
Globularity: 0.00525591	Sterimol/B1: 2.097	Sterimol/B2: 2.34027	Sterimol/B3: 3.91096
Sterimol/B4: 4.0671	Sterimol/L: 12.713

Surface and Volume Properties
Accessible surface: 372.388	Positive charged surface: 212.054	Negative charged surface: 160.334	Volume: 171.625
Hydrophobic surface: 211.65	Hydrophilic surface: 160.738

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01874143
IBS-ZINC04008850