MMsINC Database Search


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MMsINC code: MMs01744751

Type: Neutral
Formula: C₁₆H₁₆N₆S

SMILES:

Sc1nnc(n1\N=C\c1ccc(N(C)C)cc1)-c1ncccc1

InChI:

InChI=1/C16H16N6S/c1-21(2)13-8-6-12(7-9-13)11-18-22-15(19-20-16(22)23)14-5-3-4-10-17-14/h3-11H,1-2H3,(H,20,23)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.982 kcal/mol

Physical Properties
Molecular Weight: 324.412 g/mol	logS: -4.82798	SlogP: 2.577	Reactive groups: 0

Topological Properties
Globularity: 0.079622	Sterimol/B1: 2.81086	Sterimol/B2: 4.63979	Sterimol/B3: 5.33562
Sterimol/B4: 7.13981	Sterimol/L: 15.5554

Surface and Volume Properties
Accessible surface: 579.494	Positive charged surface: 367.512	Negative charged surface: 211.983	Volume: 310
Hydrophobic surface: 456.584	Hydrophilic surface: 122.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.