MMsINC Database Search


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MMsINC code: MMs01745454

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

[nH]1c2c(c3c1cccc3)c(NN)c(CC)c(C)c2C#N

InChI:

InChI=1/C16H16N4/c1-3-10-9(2)12(8-17)15-14(16(10)20-18)11-6-4-5-7-13(11)19-15/h4-7,19-20H,3,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.929 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -4.72281	SlogP: 3.34917	Reactive groups: 0

Topological Properties
Globularity: 0.0391077	Sterimol/B1: 2.13503	Sterimol/B2: 3.1418	Sterimol/B3: 3.49052
Sterimol/B4: 8.15518	Sterimol/L: 13.1025

Surface and Volume Properties
Accessible surface: 477.972	Positive charged surface: 270.699	Negative charged surface: 197.851	Volume: 262.625
Hydrophobic surface: 314.936	Hydrophilic surface: 163.036

Pharmacophoric Properties
Hydrogen bond donors: 3	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.