MMsINC Database Search


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MMsINC code: MMs01451869

Type: Neutral
Formula: C₂₂H₁₆N₆O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C22H16N6O/c29-21(26-22-24-18-10-4-5-11-19(18)25-22)17-14-28(16-8-2-1-3-9-16)27-20(17)15-7-6-12-23-13-15/h1-14H,(H2,24,25,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7401 kcal/mol

Physical Properties
Molecular Weight: 380.411 g/mol	logS: -5.66726	SlogP: 4.0629	Reactive groups: 0

Topological Properties
Globularity: 0.00701303	Sterimol/B1: 2.66475	Sterimol/B2: 2.87693	Sterimol/B3: 3.16042
Sterimol/B4: 10.6322	Sterimol/L: 18.5767

Surface and Volume Properties
Accessible surface: 651.268	Positive charged surface: 363.935	Negative charged surface: 287.333	Volume: 353.25
Hydrophobic surface: 522.019	Hydrophilic surface: 129.249

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.