MMsINC Database Search


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MMsINC code: MMs00732604

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1c(N)c2c(nc1Nc1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C16H16N4/c1-10-7-8-12(9-11(10)2)18-16-19-14-6-4-3-5-13(14)15(17)20-16/h3-9H,1-2H3,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5478 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -5.33646	SlogP: 3.57244	Reactive groups: 0

Topological Properties
Globularity: 0.0247928	Sterimol/B1: 2.65974	Sterimol/B2: 3.00665	Sterimol/B3: 3.56757
Sterimol/B4: 5.5796	Sterimol/L: 15.5482

Surface and Volume Properties
Accessible surface: 504.108	Positive charged surface: 309.2	Negative charged surface: 189.793	Volume: 263.75
Hydrophobic surface: 387.01	Hydrophilic surface: 117.098

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

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Ions/Tautomers related molecules: no related molecules available.