MMsINC Database Search


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

MMsINC code: MMs03844758

Type: Neutral
Formula: C₁₇H₂₀N₆S

SMILES:

S=C(Nc1ccc(cc1)/C(=N/N=C(N)N)/CC)Nc1ccccc1

InChI:

InChI=1/C17H20N6S/c1-2-15(22-23-16(18)19)12-8-10-14(11-9-12)21-17(24)20-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H4,18,19,23)(H2,20,21,24)/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.346 kcal/mol

Physical Properties
Molecular Weight: 340.455 g/mol	logS: -5.50996	SlogP: 2.883	Reactive groups: 0

Topological Properties
Globularity: 0.0667736	Sterimol/B1: 2.48113	Sterimol/B2: 3.71722	Sterimol/B3: 4.17503
Sterimol/B4: 8.75116	Sterimol/L: 17.7502

Surface and Volume Properties
Accessible surface: 623.01	Positive charged surface: 397.23	Negative charged surface: 225.78	Volume: 327.125
Hydrophobic surface: 368.295	Hydrophilic surface: 254.715

Pharmacophoric Properties
Hydrogen bond donors: 4	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.