MMsINC Database Search


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

MMsINC code: MMs02409387

Type: Neutral
Formula: C₉H₁₅N₅S+2

SMILES:

SCc1ccccc1NC(=[NH2+])NC(=[NH2+])N

InChI:

InChI=1/C9H13N5S/c10-8(11)14-9(12)13-7-4-2-1-3-6(7)5-15/h1-4,15H,5H2,(H6,10,11,12,13,14)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-88.7441 kcal/mol

Physical Properties
Molecular Weight: 225.32 g/mol	logS: -3.07747	SlogP: -2.4268	Reactive groups: 1

Topological Properties
Globularity: 0.04039	Sterimol/B1: 2.92786	Sterimol/B2: 3.08336	Sterimol/B3: 5.01556
Sterimol/B4: 5.29989	Sterimol/L: 12.9295

Surface and Volume Properties
Accessible surface: 440.821	Positive charged surface: 306.639	Negative charged surface: 134.182	Volume: 214.125
Hydrophobic surface: 196.408	Hydrophilic surface: 244.413

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs02409389
NCID-ZINC04809419