MMsINC Database Search


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

MMsINC code: MMs02178780

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

n1n(cc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C15H12N2/c1-3-7-13(8-4-1)14-11-16-17(12-14)15-9-5-2-6-10-15/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1268 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -3.96517	SlogP: 3.5393	Reactive groups: 0

Topological Properties
Globularity: 6.11488e-07	Sterimol/B1: 2.09795	Sterimol/B2: 2.10446	Sterimol/B3: 3.46695
Sterimol/B4: 5.02204	Sterimol/L: 15.2388

Surface and Volume Properties
Accessible surface: 451.902	Positive charged surface: 228.982	Negative charged surface: 222.92	Volume: 229.75
Hydrophobic surface: 421.489	Hydrophilic surface: 30.413

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