MMsINC Database Search


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

MMsINC code: MMs00003624

Type: Neutral
Formula: C₁₅H₁₃N₂+

SMILES:

[nH+]1c[nH]c(c1-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1487 kcal/mol

Physical Properties
Molecular Weight: 221.283 g/mol	logS: -4.75507	SlogP: 3.1628	Reactive groups: 0

Topological Properties
Globularity: 0.132847	Sterimol/B1: 2.30715	Sterimol/B2: 2.9955	Sterimol/B3: 3.72771
Sterimol/B4: 7.91435	Sterimol/L: 12.0861

Surface and Volume Properties
Accessible surface: 443.518	Positive charged surface: 297.558	Negative charged surface: 145.96	Volume: 231.375
Hydrophobic surface: 357.755	Hydrophilic surface: 85.763

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00003625
ACROSORGANICS-ZINC00065175