MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03325149

Type: Neutral
Formula: C₂₃H₁₆N₈

SMILES:

[nH]1c2c(nc1-c1c3nc(C#N)c(nc3n(CCc3ccccc3)c1N)C#N)cccc2

InChI:

InChI=1/C23H16N8/c24-12-17-18(13-25)30-23-20(27-17)19(22-28-15-8-4-5-9-16(15)29-22)21(26)31(23)11-10-14-6-2-1-3-7-14/h1-9H,10-11,26H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7608 kcal/mol

Physical Properties
Molecular Weight: 404.437 g/mol	logS: -6.7055	SlogP: 3.80924	Reactive groups: 0

Topological Properties
Globularity: 0.0120468	Sterimol/B1: 2.65752	Sterimol/B2: 2.86444	Sterimol/B3: 3.51675
Sterimol/B4: 9.80275	Sterimol/L: 19.1304

Surface and Volume Properties
Accessible surface: 685.977	Positive charged surface: 371.882	Negative charged surface: 314.095	Volume: 378.75
Hydrophobic surface: 439.504	Hydrophilic surface: 246.473

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.