MMsINC Database Search


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MMsINC code: MMs02093579

Type: Neutral
Formula: C₁₂H₁₀N₃S+

SMILES:

s1cccc1\C=N\c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C12H9N3S/c1-2-6-11-10(5-1)14-12(15-11)13-8-9-4-3-7-16-9/h1-8H,(H,14,15)/p+1/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.86514 kcal/mol

Physical Properties
Molecular Weight: 228.299 g/mol	logS: -4.11334	SlogP: 2.7941	Reactive groups: 0

Topological Properties
Globularity: 2.95464e-06	Sterimol/B1: 2.17107	Sterimol/B2: 2.19893	Sterimol/B3: 3.45526
Sterimol/B4: 4.52988	Sterimol/L: 15.331

Surface and Volume Properties
Accessible surface: 450.668	Positive charged surface: 250.533	Negative charged surface: 200.135	Volume: 216.375
Hydrophobic surface: 347.189	Hydrophilic surface: 103.479

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

MMs02093580
KEYORGANICS-ZINC00431941