MMsINC Database Search


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

MMsINC code: MMs03331665

Type: Neutral
Formula: C₁₀H₁₅N₃S

SMILES:

S=C(Nc1ncccc1C)NC(C)C

InChI:

InChI=1/C10H15N3S/c1-7(2)12-10(14)13-9-8(3)5-4-6-11-9/h4-7H,1-3H3,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6161 kcal/mol

Physical Properties
Molecular Weight: 209.317 g/mol	logS: -2.51284	SlogP: 2.08482	Reactive groups: 0

Topological Properties
Globularity: 0.0513484	Sterimol/B1: 1.969	Sterimol/B2: 3.06006	Sterimol/B3: 3.48426
Sterimol/B4: 6.7582	Sterimol/L: 13.12

Surface and Volume Properties
Accessible surface: 432.247	Positive charged surface: 285.513	Negative charged surface: 146.734	Volume: 208.875
Hydrophobic surface: 307.646	Hydrophilic surface: 124.601

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.