MMsINC Database Search


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

MMsINC code: MMs02549437

Type: Neutral
Formula: C₉H₉N₃S

SMILES:

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

InChI:

InChI=1/C9H9N3S/c1-13-9(11-7-10)12-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3043 kcal/mol

Physical Properties
Molecular Weight: 191.258 g/mol	logS: -3.16291	SlogP: 2.29858	Reactive groups: 0

Topological Properties
Globularity: 0.0688141	Sterimol/B1: 2.23345	Sterimol/B2: 2.53383	Sterimol/B3: 3.33953
Sterimol/B4: 7.03129	Sterimol/L: 10.9373

Surface and Volume Properties
Accessible surface: 397.77	Positive charged surface: 213.345	Negative charged surface: 184.425	Volume: 183.125
Hydrophobic surface: 265.309	Hydrophilic surface: 132.461

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.