MMsINC Database Search


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MMsINC code: MMs00173649

Type: Neutral
Formula: C₁₂H₉N₃OS

SMILES:

s1cccc1C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C12H9N3OS/c16-11(10-6-3-7-17-10)15-12-13-8-4-1-2-5-9(8)14-12/h1-7H,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2499 kcal/mol

Physical Properties
Molecular Weight: 243.29 g/mol	logS: -4.18298	SlogP: 2.8767	Reactive groups: 0

Topological Properties
Globularity: 1.52312e-07	Sterimol/B1: 2.18022	Sterimol/B2: 2.18978	Sterimol/B3: 3.06978
Sterimol/B4: 4.78993	Sterimol/L: 15.41

Surface and Volume Properties
Accessible surface: 450.688	Positive charged surface: 216.192	Negative charged surface: 234.496	Volume: 217.5
Hydrophobic surface: 347.668	Hydrophilic surface: 103.02

Pharmacophoric Properties
Hydrogen bond donors: 3	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.