MMsINC Database Search


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

MMsINC code: MMs00772553

Type: Neutral
Formula: C₁₃H₁₆N₄S

SMILES:

s1cc(nc1N\N=C\c1cccnc1)C(C)(C)C

InChI:

InChI=1/C13H16N4S/c1-13(2,3)11-9-18-12(16-11)17-15-8-10-5-4-6-14-7-10/h4-9H,1-3H3,(H,16,17)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1054 kcal/mol

Physical Properties
Molecular Weight: 260.365 g/mol	logS: -2.13884	SlogP: 3.2816	Reactive groups: 0

Topological Properties
Globularity: 0.0293744	Sterimol/B1: 2.2117	Sterimol/B2: 3.7845	Sterimol/B3: 3.81257
Sterimol/B4: 4.89216	Sterimol/L: 16.5872

Surface and Volume Properties
Accessible surface: 509.707	Positive charged surface: 339.133	Negative charged surface: 170.574	Volume: 258
Hydrophobic surface: 374.717	Hydrophilic surface: 134.99

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.