MMsINC Database Search


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

MMsINC code: MMs01224651

Type: Neutral
Formula: C₁₆H₁₂N₈

SMILES:

n1c(nc2n(ncc2c1-n1ncc(C#N)c1N)-c1ccccc1)C

InChI:

InChI=1/C16H12N8/c1-10-21-15-13(9-20-23(15)12-5-3-2-4-6-12)16(22-10)24-14(18)11(7-17)8-19-24/h2-6,8-9H,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.014 kcal/mol

Physical Properties
Molecular Weight: 316.328 g/mol	logS: -3.89336	SlogP: 1.7635	Reactive groups: 0

Topological Properties
Globularity: 0.0158203	Sterimol/B1: 1.969	Sterimol/B2: 2.33567	Sterimol/B3: 3.0779
Sterimol/B4: 8.18121	Sterimol/L: 17.9506

Surface and Volume Properties
Accessible surface: 543.597	Positive charged surface: 331.516	Negative charged surface: 207.319	Volume: 289.375
Hydrophobic surface: 381.892	Hydrophilic surface: 161.705

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.