MMsINC Database Search


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

MMsINC code: MMs00048942

Type: Neutral
Formula: C₁₂H₁₁N

SMILES:

Nc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8713 kcal/mol

Physical Properties
Molecular Weight: 169.227 g/mol	logS: -3.53214	SlogP: 2.9358	Reactive groups: 0

Topological Properties
Globularity: 7.17022e-07	Sterimol/B1: 2.09916	Sterimol/B2: 2.10111	Sterimol/B3: 3.62732
Sterimol/B4: 3.62761	Sterimol/L: 12.9278

Surface and Volume Properties
Accessible surface: 378.575	Positive charged surface: 196.572	Negative charged surface: 170.932	Volume: 181.375
Hydrophobic surface: 318.568	Hydrophilic surface: 60.007

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.