MMsINC Database Search


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

MMsINC code: MMs02814781

Type: Neutral
Formula: C₆H₉N₅S

SMILES:

S=C(N\N=C\c1n(cnc1)C)N

InChI:

InChI=1/C6H9N5S/c1-11-4-8-2-5(11)3-9-10-6(7)12/h2-4H,1H3,(H3,7,10,12)/b9-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2474 kcal/mol

Physical Properties
Molecular Weight: 183.239 g/mol	logS: -1.22211	SlogP: -0.0536	Reactive groups: 0

Topological Properties
Globularity: 0.00899502	Sterimol/B1: 2.33642	Sterimol/B2: 2.51296	Sterimol/B3: 2.54901
Sterimol/B4: 5.3279	Sterimol/L: 12.9729

Surface and Volume Properties
Accessible surface: 379.826	Positive charged surface: 261.284	Negative charged surface: 118.542	Volume: 165.875
Hydrophobic surface: 172.806	Hydrophilic surface: 207.02

Pharmacophoric Properties
Hydrogen bond donors: 2	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.