MMsINC Database Search


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

MMsINC code: MMs03451521

Type: Neutral
Formula: C₉H₉NO

SMILES:

Oc1c2NCC=Cc2ccc1

InChI:

InChI=1/C9H9NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-5,10-11H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8393 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.44761	SlogP: 1.8309	Reactive groups: 0

Topological Properties
Globularity: 0.0582047	Sterimol/B1: 2.78338	Sterimol/B2: 2.81394	Sterimol/B3: 3.12838
Sterimol/B4: 5.31231	Sterimol/L: 9.87888

Surface and Volume Properties
Accessible surface: 332.006	Positive charged surface: 221.587	Negative charged surface: 110.419	Volume: 148.25
Hydrophobic surface: 228.37	Hydrophilic surface: 103.636

Pharmacophoric Properties
Hydrogen bond donors: 2	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.