MMsINC Database Search


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MMsINC code: MMs00140961

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

s1cc(nc1Nc1ncccc1C)-c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7049 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -3.72339	SlogP: 3.96272	Reactive groups: 0

Topological Properties
Globularity: 0.00376656	Sterimol/B1: 1.969	Sterimol/B2: 2.19102	Sterimol/B3: 2.5083
Sterimol/B4: 6.79142	Sterimol/L: 16.6492

Surface and Volume Properties
Accessible surface: 508.658	Positive charged surface: 299.263	Negative charged surface: 209.395	Volume: 261.875
Hydrophobic surface: 416.142	Hydrophilic surface: 92.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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.