MMsINC Database Search


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

MMsINC code: MMs02462653

Type: Neutral
Formula: C₈H₁₁N₅S

SMILES:

S=C(N\N=C/c1ncccc1NC)N

InChI:

InChI=1/C8H11N5S/c1-10-6-3-2-4-11-7(6)5-12-13-8(9)14/h2-5,10H,1H3,(H3,9,13,14)/b12-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.025 kcal/mol

Physical Properties
Molecular Weight: 209.277 g/mol	logS: -1.2622	SlogP: 0.2904	Reactive groups: 0

Topological Properties
Globularity: 0.0112815	Sterimol/B1: 2.37172	Sterimol/B2: 2.5228	Sterimol/B3: 2.7316
Sterimol/B4: 6.07982	Sterimol/L: 12.6826

Surface and Volume Properties
Accessible surface: 417.278	Positive charged surface: 285.006	Negative charged surface: 132.272	Volume: 193.75
Hydrophobic surface: 209.992	Hydrophilic surface: 207.286

Pharmacophoric Properties
Hydrogen bond donors: 3	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.