MMsINC Database Search


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

MMsINC code: MMs00898727

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

s1c2ncccc2nc1-c1cc(NC(=O)CCC)ccc1

InChI:

InChI=1/C16H15N3OS/c1-2-5-14(20)18-12-7-3-6-11(10-12)15-19-13-8-4-9-17-16(13)21-15/h3-4,6-10H,2,5H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7279 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -5.18845	SlogP: 4.0969	Reactive groups: 0

Topological Properties
Globularity: 0.0125663	Sterimol/B1: 2.84641	Sterimol/B2: 2.86403	Sterimol/B3: 2.88672
Sterimol/B4: 8.35103	Sterimol/L: 17.1872

Surface and Volume Properties
Accessible surface: 550.114	Positive charged surface: 345.408	Negative charged surface: 204.706	Volume: 282.375
Hydrophobic surface: 435.578	Hydrophilic surface: 114.536

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.