MMsINC Database Search


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MMsINC code: MMs02828370

Type: Neutral
Formula: C₁₁H₉N₃OS

SMILES:

S=C1NC(=O)c2c3cc(ccc3[nH]c2N1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1325 kcal/mol

Physical Properties
Molecular Weight: 231.279 g/mol	logS: -4.24794	SlogP: 1.91652	Reactive groups: 0

Topological Properties
Globularity: 0.0073619	Sterimol/B1: 2.3357	Sterimol/B2: 2.51212	Sterimol/B3: 3.25122
Sterimol/B4: 5.59718	Sterimol/L: 14.1279

Surface and Volume Properties
Accessible surface: 415.285	Positive charged surface: 197.317	Negative charged surface: 212.06	Volume: 202.625
Hydrophobic surface: 220.809	Hydrophilic surface: 194.476

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.