MMsINC Database Search


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

MMsINC code: MMs02669891

Type: Neutral
Formula: C₁₀H₁₅N₃S

SMILES:

S=C(Nc1ncccc1)NC(C)(C)C

InChI:

InChI=1/C10H15N3S/c1-10(2,3)13-9(14)12-8-6-4-5-7-11-8/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)=105.008 kcal/mol

Physical Properties
Molecular Weight: 209.317 g/mol	logS: -2.67958	SlogP: 2.1665	Reactive groups: 0

Topological Properties
Globularity: 0.0685471	Sterimol/B1: 2.31044	Sterimol/B2: 3.28227	Sterimol/B3: 4.56249
Sterimol/B4: 4.89603	Sterimol/L: 13.2869

Surface and Volume Properties
Accessible surface: 419.55	Positive charged surface: 278.478	Negative charged surface: 141.071	Volume: 207.875
Hydrophobic surface: 286.712	Hydrophilic surface: 132.838

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.