MMsINC Database Search


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

MMsINC code: MMs01593399

Type: Tautomer
Formula: C₁₆H₁₈N₄S

SMILES:

s1cc(nc1N1CCN(CC1)C)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H18N4S/c1-19-6-8-20(9-7-19)16-18-15(11-21-16)13-10-17-14-5-3-2-4-12(13)14/h2-5,10-11,17H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.673 kcal/mol

Physical Properties
Molecular Weight: 298.414 g/mol	logS: -3.51547	SlogP: 3.0432	Reactive groups: 0

Topological Properties
Globularity: 0.0252423	Sterimol/B1: 2.87211	Sterimol/B2: 3.37429	Sterimol/B3: 3.79573
Sterimol/B4: 6.43284	Sterimol/L: 16.1442

Surface and Volume Properties
Accessible surface: 530.53	Positive charged surface: 353.812	Negative charged surface: 164.78	Volume: 289
Hydrophobic surface: 448.107	Hydrophilic surface: 82.423

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:

Parent related molecule:

MMs01593398
ENAMINE-ZINC05156852