MMsINC Database Search


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MMsINC code: MMs00108371

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

s1cc(nc1Nc1ncccc1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.87 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -3.97525	SlogP: 3.9573	Reactive groups: 0

Topological Properties
Globularity: 0.00255858	Sterimol/B1: 2.3689	Sterimol/B2: 2.38363	Sterimol/B3: 3.85792
Sterimol/B4: 4.3129	Sterimol/L: 18.3841

Surface and Volume Properties
Accessible surface: 518.605	Positive charged surface: 323.04	Negative charged surface: 195.565	Volume: 264
Hydrophobic surface: 455.196	Hydrophilic surface: 63.409

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.