MMsINC Database Search


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

MMsINC code: MMs02969300

Type: Neutral
Formula: C₁₃H₁₇N₃S

SMILES:

S=C1N=C(NCCCCC)c2c(N1)cccc2

InChI:

InChI=1/C13H17N3S/c1-2-3-6-9-14-12-10-7-4-5-8-11(10)15-13(17)16-12/h4-5,7-8H,2-3,6,9H2,1H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3092 kcal/mol

Physical Properties
Molecular Weight: 247.366 g/mol	logS: -4.82705	SlogP: 2.9234	Reactive groups: 0

Topological Properties
Globularity: 0.0151703	Sterimol/B1: 2.37599	Sterimol/B2: 2.37655	Sterimol/B3: 4.8073
Sterimol/B4: 6.53022	Sterimol/L: 15.9418

Surface and Volume Properties
Accessible surface: 502.68	Positive charged surface: 312.64	Negative charged surface: 190.04	Volume: 251.5
Hydrophobic surface: 348.502	Hydrophilic surface: 154.178

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.