MMsINC Database Search


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MMsINC code: MMs02814877

Type: Neutral
Formula: C₂₂H₁₆N₆

SMILES:

n1c(N)c2c3nc(c(nc3ccc2nc1N)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H16N6/c23-21-17-15(26-22(24)28-21)11-12-16-20(17)27-19(14-9-5-2-6-10-14)18(25-16)13-7-3-1-4-8-13/h1-12H,(H4,23,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4985 kcal/mol

Physical Properties
Molecular Weight: 364.412 g/mol	logS: -6.57874	SlogP: 4.0714	Reactive groups: 0

Topological Properties
Globularity: 0.0351908	Sterimol/B1: 2.83849	Sterimol/B2: 3.30463	Sterimol/B3: 3.46562
Sterimol/B4: 7.91014	Sterimol/L: 16.6866

Surface and Volume Properties
Accessible surface: 588.38	Positive charged surface: 367.992	Negative charged surface: 210.574	Volume: 343.25
Hydrophobic surface: 389.545	Hydrophilic surface: 198.835

Pharmacophoric Properties
Hydrogen bond donors: 2	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.