MMsINC Database Search


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

MMsINC code: MMs00068659

Type: Neutral
Formula: C₁₅H₁₉N₃S

SMILES:

S=C1NN=C(N1CC=C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C15H19N3S/c1-5-10-18-13(16-17-14(18)19)11-6-8-12(9-7-11)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1938 kcal/mol

Physical Properties
Molecular Weight: 273.404 g/mol	logS: -5.57828	SlogP: 3.0218	Reactive groups: 0

Topological Properties
Globularity: 0.0648716	Sterimol/B1: 2.38437	Sterimol/B2: 3.64712	Sterimol/B3: 4.86139
Sterimol/B4: 5.73756	Sterimol/L: 15.0783

Surface and Volume Properties
Accessible surface: 508.55	Positive charged surface: 288.304	Negative charged surface: 220.246	Volume: 275.25
Hydrophobic surface: 275.492	Hydrophilic surface: 233.058

Pharmacophoric Properties
Hydrogen bond donors: 1	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.