MMsINC Database Search


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

MMsINC code: MMs01529093

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

n1ccccc1\C=C\c1cc(N)ccc1

InChI:

InChI=1/C13H12N2/c14-12-5-3-4-11(10-12)7-8-13-6-1-2-9-15-13/h1-10H,14H2/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5941 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -2.24782	SlogP: 2.8342	Reactive groups: 0

Topological Properties
Globularity: 4.87382e-07	Sterimol/B1: 2.09884	Sterimol/B2: 2.10151	Sterimol/B3: 3.57699
Sterimol/B4: 4.81256	Sterimol/L: 14.5041

Surface and Volume Properties
Accessible surface: 434.69	Positive charged surface: 261.553	Negative charged surface: 173.137	Volume: 209.5
Hydrophobic surface: 360.573	Hydrophilic surface: 74.117

Pharmacophoric Properties
Hydrogen bond donors: 1	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.