MMsINC Database Search


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

MMsINC code: MMs00042850

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

OC(c1ccccc1)c1ccncc1

InChI:

InChI=1/C12H11NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9,12,14H/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.773 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -1.66566	SlogP: 2.2588	Reactive groups: 0

Topological Properties
Globularity: 0.179243	Sterimol/B1: 2.27546	Sterimol/B2: 3.61201	Sterimol/B3: 3.63113
Sterimol/B4: 4.8792	Sterimol/L: 11.2103

Surface and Volume Properties
Accessible surface: 385.058	Positive charged surface: 236.528	Negative charged surface: 148.531	Volume: 190.25
Hydrophobic surface: 331.026	Hydrophilic surface: 54.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.