MMsINC Database Search


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

MMsINC code: MMs01866283

Type: Neutral
Formula: C₁₉H₁₉N₅OS

SMILES:

S(Cc1[nH]c2c(n1)cccc2)c1nnc(n1CC)-c1ccc(OC)cc1

InChI:

InChI=1/C19H19N5OS/c1-3-24-18(13-8-10-14(25-2)11-9-13)22-23-19(24)26-12-17-20-15-6-4-5-7-16(15)21-17/h4-11H,3,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4375 kcal/mol

Physical Properties
Molecular Weight: 365.461 g/mol	logS: -6.5832	SlogP: 4.675	Reactive groups: 0

Topological Properties
Globularity: 0.0271537	Sterimol/B1: 2.46586	Sterimol/B2: 3.17764	Sterimol/B3: 4.31202
Sterimol/B4: 6.79041	Sterimol/L: 21.5817

Surface and Volume Properties
Accessible surface: 640.102	Positive charged surface: 400.341	Negative charged surface: 239.761	Volume: 345.625
Hydrophobic surface: 492.82	Hydrophilic surface: 147.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.