MMsINC Database Search


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

MMsINC code: MMs02195556

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

n1c2c3c(ccc2)c(nc2c3c(ccc2)c1C)C

InChI:

InChI=1/C16H12N2/c1-9-11-5-3-8-14-15(11)16-12(10(2)18-14)6-4-7-13(16)17-9/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4792 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -4.51812	SlogP: 3.99084	Reactive groups: 0

Topological Properties
Globularity: 0.0143155	Sterimol/B1: 2.09911	Sterimol/B2: 2.51211	Sterimol/B3: 3.91127
Sterimol/B4: 6.89562	Sterimol/L: 11.4687

Surface and Volume Properties
Accessible surface: 430.675	Positive charged surface: 243.822	Negative charged surface: 165.048	Volume: 228.5
Hydrophobic surface: 395.62	Hydrophilic surface: 35.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.