MMsINC Database Search


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MMsINC code: MMs00236538

Type: Neutral
Formula: C₁₃H₁₂N₃S+

SMILES:

S(C)c1ncccc1-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C13H11N3S/c1-17-13-9(5-4-8-14-13)12-15-10-6-2-3-7-11(10)16-12/h2-8H,1H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9082 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -4.54037	SlogP: 2.7659	Reactive groups: 0

Topological Properties
Globularity: 0.0286378	Sterimol/B1: 2.34177	Sterimol/B2: 2.55826	Sterimol/B3: 3.17159
Sterimol/B4: 7.5685	Sterimol/L: 13.6575

Surface and Volume Properties
Accessible surface: 453.76	Positive charged surface: 291.142	Negative charged surface: 162.618	Volume: 232.5
Hydrophobic surface: 362.445	Hydrophilic surface: 91.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00236539
ASINEX-ZINC01329108