MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00140894

Type: Neutral
Formula: C₁₄H₁₁N₃OS

SMILES:

s1cc(nc1Nc1ncccc1)-c1ccc(O)cc1

InChI:

InChI=1/C14H11N3OS/c18-11-6-4-10(5-7-11)12-9-19-14(16-12)17-13-3-1-2-8-15-13/h1-9,18H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9574 kcal/mol

Physical Properties
Molecular Weight: 269.328 g/mol	logS: -3.56292	SlogP: 3.6543	Reactive groups: 0

Topological Properties
Globularity: 0.00192689	Sterimol/B1: 2.1055	Sterimol/B2: 2.41439	Sterimol/B3: 3.07953
Sterimol/B4: 4.93908	Sterimol/L: 16.8028

Surface and Volume Properties
Accessible surface: 484.055	Positive charged surface: 278.717	Negative charged surface: 205.338	Volume: 246.375
Hydrophobic surface: 381.812	Hydrophilic surface: 102.243

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.