MMsINC Database Search


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MMsINC code: MMs02707308

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1c(N)c2c(nc1Nc1ccc(cc1C)C)cccc2

InChI:

InChI=1/C16H16N4/c1-10-7-8-13(11(2)9-10)18-16-19-14-6-4-3-5-12(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)=49.4176 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -5.02301	SlogP: 3.57244	Reactive groups: 0

Topological Properties
Globularity: 0.0281418	Sterimol/B1: 2.76364	Sterimol/B2: 2.949	Sterimol/B3: 3.07899
Sterimol/B4: 6.38321	Sterimol/L: 15.557

Surface and Volume Properties
Accessible surface: 506.376	Positive charged surface: 311.07	Negative charged surface: 190.19	Volume: 265.125
Hydrophobic surface: 398.542	Hydrophilic surface: 107.834

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.