MMsINC Database Search


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MMsINC code: MMs00831789

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

s1cc(nc1Nc1ccccc1OC)-c1ncccc1

InChI:

InChI=1/C15H13N3OS/c1-19-14-8-3-2-7-12(14)17-15-18-13(10-20-15)11-6-4-5-9-16-11/h2-10H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7418 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -3.63279	SlogP: 3.9573	Reactive groups: 0

Topological Properties
Globularity: 0.0176337	Sterimol/B1: 2.38515	Sterimol/B2: 2.54649	Sterimol/B3: 3.17205
Sterimol/B4: 7.27204	Sterimol/L: 16.0281

Surface and Volume Properties
Accessible surface: 512.558	Positive charged surface: 330.693	Negative charged surface: 181.865	Volume: 265.25
Hydrophobic surface: 454.89	Hydrophilic surface: 57.668

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.