MMsINC Database Search


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

MMsINC code: MMs02187567

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

Nc1ccccc1\C=C/c1ccccc1

InChI:

InChI=1/C14H13N/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-11H,15H2/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5999 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -3.66649	SlogP: 3.4392	Reactive groups: 0

Topological Properties
Globularity: 0.143749	Sterimol/B1: 2.57612	Sterimol/B2: 3.33483	Sterimol/B3: 4.09707
Sterimol/B4: 5.75858	Sterimol/L: 11.4875

Surface and Volume Properties
Accessible surface: 405.066	Positive charged surface: 243.826	Negative charged surface: 161.24	Volume: 209
Hydrophobic surface: 353.429	Hydrophilic surface: 51.637

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