MMsINC Database Search


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

MMsINC code: MMs00519971

Type: Neutral
Formula: C₁₄H₁₃N₅S

SMILES:

s1c2CCc3n(nc(c3-c2nc1N)C)-c1ncccc1

InChI:

InChI=1/C14H13N5S/c1-8-12-9(5-6-10-13(12)17-14(15)20-10)19(18-8)11-4-2-3-7-16-11/h2-4,7H,5-6H2,1H3,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.67 kcal/mol

Physical Properties
Molecular Weight: 283.359 g/mol	logS: -3.01747	SlogP: 2.37996	Reactive groups: 0

Topological Properties
Globularity: 0.0229581	Sterimol/B1: 2.39623	Sterimol/B2: 2.54181	Sterimol/B3: 3.26918
Sterimol/B4: 7.8319	Sterimol/L: 15.5584

Surface and Volume Properties
Accessible surface: 497.706	Positive charged surface: 329.764	Negative charged surface: 162.517	Volume: 259.125
Hydrophobic surface: 375.324	Hydrophilic surface: 122.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.