MMsINC Database Search


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

MMsINC code: MMs02316287

Type: Neutral
Formula: C₁₄H₁₆N₆S

SMILES:

S(Cc1ncccc1)c1nc(nc2n(cnc12)CCC)N

InChI:

InChI=1/C14H16N6S/c1-2-7-20-9-17-11-12(20)18-14(15)19-13(11)21-8-10-5-3-4-6-16-10/h3-6,9H,2,7-8H2,1H3,(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8739 kcal/mol

Physical Properties
Molecular Weight: 300.39 g/mol	logS: -4.21289	SlogP: 3.0386	Reactive groups: 0

Topological Properties
Globularity: 0.0434091	Sterimol/B1: 3.02501	Sterimol/B2: 4.2044	Sterimol/B3: 4.36889
Sterimol/B4: 5.50394	Sterimol/L: 18.0654

Surface and Volume Properties
Accessible surface: 558.998	Positive charged surface: 401.23	Negative charged surface: 157.768	Volume: 283.875
Hydrophobic surface: 366.079	Hydrophilic surface: 192.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.