MMsINC Database Search


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

MMsINC code: MMs00728144

Type: Neutral
Formula: C₁₃H₁₉N₅OS

SMILES:

S=C(NN\C(=C\C(=O)Nc1ccc(N(C)C)cc1)\C)N

InChI:

InChI=1/C13H19N5OS/c1-9(16-17-13(14)20)8-12(19)15-10-4-6-11(7-5-10)18(2)3/h4-8,16H,1-3H3,(H,15,19)(H3,14,17,20)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1349 kcal/mol

Physical Properties
Molecular Weight: 293.395 g/mol	logS: -2.76368	SlogP: 0.9327	Reactive groups: 0

Topological Properties
Globularity: 0.0177875	Sterimol/B1: 2.62863	Sterimol/B2: 2.84834	Sterimol/B3: 3.21538
Sterimol/B4: 7.35476	Sterimol/L: 16.6351

Surface and Volume Properties
Accessible surface: 558.144	Positive charged surface: 357.52	Negative charged surface: 200.624	Volume: 280.25
Hydrophobic surface: 370.383	Hydrophilic surface: 187.761

Pharmacophoric Properties
Hydrogen bond donors: 4	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.