MMsINC Database Search


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

MMsINC code: MMs02145087

Type: Neutral
Formula: C₁₃H₁₄N₄OS

SMILES:

S=C(Nc1n(nc(c1)C)C)NC(=O)c1ccccc1

InChI:

InChI=1/C13H14N4OS/c1-9-8-11(17(2)16-9)14-13(19)15-12(18)10-6-4-3-5-7-10/h3-8H,1-2H3,(H2,14,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.114 kcal/mol

Physical Properties
Molecular Weight: 274.348 g/mol	logS: -3.77306	SlogP: 2.21452	Reactive groups: 0

Topological Properties
Globularity: 0.0101912	Sterimol/B1: 2.22743	Sterimol/B2: 2.28051	Sterimol/B3: 2.735
Sterimol/B4: 6.58076	Sterimol/L: 16.5375

Surface and Volume Properties
Accessible surface: 507.628	Positive charged surface: 298.316	Negative charged surface: 209.312	Volume: 253
Hydrophobic surface: 386.769	Hydrophilic surface: 120.859

Pharmacophoric Properties
Hydrogen bond donors: 2	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.