MMsINC Database Search


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

MMsINC code: MMs00263372

Type: Neutral
Formula: C₂₃H₁₆N₄

SMILES:

n1ccc(cc1)C1=NNC(=Nc2c1ccc1c2cccc1)c1ccccc1

InChI:

InChI=1/C23H16N4/c1-2-7-18(8-3-1)23-25-22-19-9-5-4-6-16(19)10-11-20(22)21(26-27-23)17-12-14-24-15-13-17/h1-15H,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.457 kcal/mol

Physical Properties
Molecular Weight: 348.409 g/mol	logS: -6.49772	SlogP: 4.6687	Reactive groups: 0

Topological Properties
Globularity: 0.0825905	Sterimol/B1: 3.20839	Sterimol/B2: 4.08034	Sterimol/B3: 5.42973
Sterimol/B4: 8.9439	Sterimol/L: 14.5997

Surface and Volume Properties
Accessible surface: 590.582	Positive charged surface: 350.752	Negative charged surface: 230.25	Volume: 338.625
Hydrophobic surface: 530.577	Hydrophilic surface: 60.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.