MMsINC Database Search


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MMsINC code: MMs01882494

Type: Neutral
Formula: C₁₅H₉N₃S

SMILES:

s1c2c(nc1/C(=C\c1cccnc1)/C#N)cccc2

InChI:

InChI=1/C15H9N3S/c16-9-12(8-11-4-3-7-17-10-11)15-18-13-5-1-2-6-14(13)19-15/h1-8,10H/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8774 kcal/mol

Physical Properties
Molecular Weight: 263.324 g/mol	logS: -3.27791	SlogP: 3.75548	Reactive groups: 0

Topological Properties
Globularity: 0.0122334	Sterimol/B1: 2.63458	Sterimol/B2: 2.71284	Sterimol/B3: 3.76481
Sterimol/B4: 4.68882	Sterimol/L: 16.2109

Surface and Volume Properties
Accessible surface: 480.821	Positive charged surface: 266.783	Negative charged surface: 214.038	Volume: 246.375
Hydrophobic surface: 381.656	Hydrophilic surface: 99.165

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.