MMsINC Database Search


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

MMsINC code: MMs02629064

Type: Neutral
Formula: C₁₆H₁₂N₄

SMILES:

[nH]1c2c(c3ncc(nc13)Nc1ccccc1)cccc2

InChI:

InChI=1/C16H12N4/c1-2-6-11(7-3-1)18-14-10-17-15-12-8-4-5-9-13(12)19-16(15)20-14/h1-10H,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4194 kcal/mol

Physical Properties
Molecular Weight: 260.3 g/mol	logS: -4.61518	SlogP: 3.8547	Reactive groups: 0

Topological Properties
Globularity: 0.0196583	Sterimol/B1: 2.73152	Sterimol/B2: 2.77685	Sterimol/B3: 2.83279
Sterimol/B4: 6.51516	Sterimol/L: 15.6165

Surface and Volume Properties
Accessible surface: 487.524	Positive charged surface: 299.302	Negative charged surface: 182.921	Volume: 249.375
Hydrophobic surface: 412.955	Hydrophilic surface: 74.569

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.