MMsINC Database Search


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

MMsINC code: MMs02163351

Type: Neutral
Formula: C₁₄H₁₅N₄S+

SMILES:

s1cc(c2c1ncnc2NCC[NH3+])-c1ccccc1

InChI:

InChI=1/C14H14N4S/c15-6-7-16-13-12-11(10-4-2-1-3-5-10)8-19-14(12)18-9-17-13/h1-5,8-9H,6-7,15H2,(H,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0031 kcal/mol

Physical Properties
Molecular Weight: 271.368 g/mol	logS: -4.75374	SlogP: 2.0121	Reactive groups: 0

Topological Properties
Globularity: 0.126022	Sterimol/B1: 2.57107	Sterimol/B2: 3.64453	Sterimol/B3: 3.64557
Sterimol/B4: 9.71343	Sterimol/L: 12.1976

Surface and Volume Properties
Accessible surface: 497.316	Positive charged surface: 340.98	Negative charged surface: 152.967	Volume: 260.75
Hydrophobic surface: 339.359	Hydrophilic surface: 157.957

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

MMs02163352
MAYBRIDGE-ZINC04299566