MMsINC Database Search


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

MMsINC code: MMs02119879

Type: Neutral
Formula: C₁₀H₁₃N₃S

SMILES:

S=C(\N=C\N(C)C)Nc1ccccc1

InChI:

InChI=1/C10H13N3S/c1-13(2)8-11-10(14)12-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,14)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.12 kcal/mol

Physical Properties
Molecular Weight: 207.301 g/mol	logS: -2.93552	SlogP: 1.9733	Reactive groups: 0

Topological Properties
Globularity: 0.0285785	Sterimol/B1: 2.29536	Sterimol/B2: 2.44629	Sterimol/B3: 3.22843
Sterimol/B4: 5.2683	Sterimol/L: 14.4393

Surface and Volume Properties
Accessible surface: 438.092	Positive charged surface: 309.472	Negative charged surface: 128.62	Volume: 208.125
Hydrophobic surface: 340.316	Hydrophilic surface: 97.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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.