MMsINC Database Search


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MMsINC code: MMs00072957

Type: Neutral
Formula: C₁₆H₁₆N₄S

SMILES:

s1cc(nc1Nc1ccc(N(C)C)cc1)-c1cccnc1

InChI:

InChI=1/C16H16N4S/c1-20(2)14-7-5-13(6-8-14)18-16-19-15(11-21-16)12-4-3-9-17-10-12/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8149 kcal/mol

Physical Properties
Molecular Weight: 296.398 g/mol	logS: -3.54102	SlogP: 4.0147	Reactive groups: 0

Topological Properties
Globularity: 0.0154149	Sterimol/B1: 2.25752	Sterimol/B2: 2.26823	Sterimol/B3: 3.25535
Sterimol/B4: 5.90085	Sterimol/L: 18.5005

Surface and Volume Properties
Accessible surface: 534.167	Positive charged surface: 373.803	Negative charged surface: 160.364	Volume: 286.875
Hydrophobic surface: 476.77	Hydrophilic surface: 57.397

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

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Ions/Tautomers related molecules: no related molecules available.