MMsINC Database Search


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

MMsINC code: MMs00633152

Type: Neutral
Formula: C₁₉H₁₉N₅S

SMILES:

S=C(Nc1c2c(ccc1)cccc2)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C19H19N5S/c25-19(22-17-8-3-6-15-5-1-2-7-16(15)17)24-13-11-23(12-14-24)18-20-9-4-10-21-18/h1-10H,11-14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.604 kcal/mol

Physical Properties
Molecular Weight: 349.462 g/mol	logS: -6.02885	SlogP: 3.1488	Reactive groups: 0

Topological Properties
Globularity: 0.0415764	Sterimol/B1: 3.00542	Sterimol/B2: 3.16614	Sterimol/B3: 4.07906
Sterimol/B4: 6.84847	Sterimol/L: 18.2524

Surface and Volume Properties
Accessible surface: 595.245	Positive charged surface: 392.251	Negative charged surface: 191.856	Volume: 333.25
Hydrophobic surface: 506.27	Hydrophilic surface: 88.975

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.