MMsINC Database Search


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

MMsINC code: MMs02349112

Type: Neutral
Formula: C₉H₁₅N₅S+2

SMILES:

S(CC[NH+](C)C)c1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C9H13N5S/c1-14(2)3-4-15-9-7-8(11-5-10-7)12-6-13-9/h5-6H,3-4H2,1-2H3,(H,10,11,12,13)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2937 kcal/mol

Physical Properties
Molecular Weight: 225.32 g/mol	logS: -2.65371	SlogP: -0.9914	Reactive groups: 0

Topological Properties
Globularity: 0.0312865	Sterimol/B1: 2.44255	Sterimol/B2: 3.62969	Sterimol/B3: 3.74383
Sterimol/B4: 4.80303	Sterimol/L: 14.5512

Surface and Volume Properties
Accessible surface: 452.597	Positive charged surface: 390.991	Negative charged surface: 61.6062	Volume: 216.125
Hydrophobic surface: 190.513	Hydrophilic surface: 262.084

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules

MMs02349114
NCID-ZINC01725273