MMsINC Database Search


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

MMsINC code: MMs02011460

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

s1c2ncccc2nc1-c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C15H13N3OS/c1-2-13(19)17-11-7-5-10(6-8-11)14-18-12-4-3-9-16-15(12)20-14/h3-9H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4832 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -4.67323	SlogP: 3.7068	Reactive groups: 0

Topological Properties
Globularity: 0.0098595	Sterimol/B1: 2.5499	Sterimol/B2: 2.70045	Sterimol/B3: 3.12752
Sterimol/B4: 5.72575	Sterimol/L: 18.2905

Surface and Volume Properties
Accessible surface: 525.981	Positive charged surface: 317.664	Negative charged surface: 208.317	Volume: 263.75
Hydrophobic surface: 407.243	Hydrophilic surface: 118.738

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.