MMsINC Database Search


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MMsINC code: MMs00490587

Type: Tautomer
Formula: C₁₁H₁₀N₃S+

SMILES:

s1cccc1-c1[nH+]c2n(c1)C=CC=C2N

InChI:

InChI=1/C11H9N3S/c12-8-3-1-5-14-7-9(13-11(8)14)10-4-2-6-15-10/h1-7H,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5722 kcal/mol

Physical Properties
Molecular Weight: 216.288 g/mol	logS: -2.36597	SlogP: 1.8146	Reactive groups: 0

Topological Properties
Globularity: 1.68195e-06	Sterimol/B1: 2.17569	Sterimol/B2: 2.19431	Sterimol/B3: 3.20794
Sterimol/B4: 5.53473	Sterimol/L: 13.29

Surface and Volume Properties
Accessible surface: 409.325	Positive charged surface: 257.552	Negative charged surface: 151.773	Volume: 204.125
Hydrophobic surface: 286.535	Hydrophilic surface: 122.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00490586
CHEMBLOCK-ZINC00054220