MMsINC Database Search


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

MMsINC code: MMs02613749

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1n(cc(c1)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C16H14N2/c1-13-7-9-14(10-8-13)15-11-17-18(12-15)16-5-3-2-4-6-16/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8345 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.43909	SlogP: 3.84772	Reactive groups: 0

Topological Properties
Globularity: 0.00300777	Sterimol/B1: 2.10492	Sterimol/B2: 2.5122	Sterimol/B3: 3.49625
Sterimol/B4: 5.20008	Sterimol/L: 16.2217

Surface and Volume Properties
Accessible surface: 480.902	Positive charged surface: 254.778	Negative charged surface: 226.124	Volume: 247.875
Hydrophobic surface: 451.899	Hydrophilic surface: 29.003

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.