MMsINC Database Search


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

MMsINC code: MMs00854159

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

s1c(C)c(nc1Nc1ncccc1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8673 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -4.28864	SlogP: 4.26572	Reactive groups: 0

Topological Properties
Globularity: 0.0146742	Sterimol/B1: 2.22018	Sterimol/B2: 2.35744	Sterimol/B3: 3.31496
Sterimol/B4: 6.77915	Sterimol/L: 18.3653

Surface and Volume Properties
Accessible surface: 533.643	Positive charged surface: 349.57	Negative charged surface: 184.074	Volume: 280.5
Hydrophobic surface: 470.213	Hydrophilic surface: 63.43

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.