MMsINC Database Search


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

MMsINC code: MMs00134257

Type: Neutral
Formula: C₁₂H₁₄N₄S

SMILES:

S(Cc1ccc(cc1)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C12H14N4S/c1-8-2-4-9(5-3-8)7-17-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0839336 kcal/mol

Physical Properties
Molecular Weight: 246.338 g/mol	logS: -4.21698	SlogP: 2.50812	Reactive groups: 0

Topological Properties
Globularity: 0.0509968	Sterimol/B1: 3.61796	Sterimol/B2: 3.61806	Sterimol/B3: 4.0599
Sterimol/B4: 4.74064	Sterimol/L: 15.7028

Surface and Volume Properties
Accessible surface: 492.533	Positive charged surface: 309.755	Negative charged surface: 182.778	Volume: 237.875
Hydrophobic surface: 272.807	Hydrophilic surface: 219.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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.