MMsINC Database Search


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MMsINC code: MMs01744750

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)=174.684 kcal/mol

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

Topological Properties
Globularity: 0.157813	Sterimol/B1: 3.03517	Sterimol/B2: 3.75206	Sterimol/B3: 5.55785
Sterimol/B4: 6.01037	Sterimol/L: 14.6221

Surface and Volume Properties
Accessible surface: 547.189	Positive charged surface: 353.613	Negative charged surface: 193.577	Volume: 302.125
Hydrophobic surface: 415.845	Hydrophilic surface: 131.344

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.