MMsINC Database Search


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

MMsINC code: MMs02291362

Type: Tautomer
Formula: C₉H₁₄N₅S+

SMILES:

S=C1N=C(NCCCC)c2[nH]c[nH+]c2N1

InChI:

InChI=1/C9H13N5S/c1-2-3-4-10-7-6-8(12-5-11-6)14-9(15)13-7/h5H,2-4H2,1H3,(H3,10,11,12,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.7838 kcal/mol

Physical Properties
Molecular Weight: 224.312 g/mol	logS: -3.35584	SlogP: 0.6755	Reactive groups: 0

Topological Properties
Globularity: 0.0183455	Sterimol/B1: 2.37226	Sterimol/B2: 2.37476	Sterimol/B3: 4.08732
Sterimol/B4: 6.74976	Sterimol/L: 14.1789

Surface and Volume Properties
Accessible surface: 452.651	Positive charged surface: 331.807	Negative charged surface: 120.844	Volume: 212.5
Hydrophobic surface: 185.935	Hydrophilic surface: 266.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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:

Parent related molecule:

MMs02291361
NCID-ZINC01652082