MMsINC Database Search


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MMsINC code: MMs01648456

Type: Neutral
Formula: C₁₁H₉N₃OS

SMILES:

s1c(ccc1C)-c1nc(O)n2c1C=NC=C2

InChI:

InChI=1/C11H9N3OS/c1-7-2-3-9(16-7)10-8-6-12-4-5-14(8)11(15)13-10/h2-6H,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8648 kcal/mol

Physical Properties
Molecular Weight: 231.279 g/mol	logS: -2.89598	SlogP: 2.48632	Reactive groups: 0

Topological Properties
Globularity: 0.0254758	Sterimol/B1: 2.46544	Sterimol/B2: 3.04281	Sterimol/B3: 3.51611
Sterimol/B4: 5.14375	Sterimol/L: 13.1741

Surface and Volume Properties
Accessible surface: 421.461	Positive charged surface: 251.002	Negative charged surface: 170.46	Volume: 207.375
Hydrophobic surface: 289.285	Hydrophilic surface: 132.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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.