MMsINC Database Search


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

MMsINC code: MMs03129184

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O(CC=C)c1c2ncccc2ccc1

InChI:

InChI=1/C12H11NO/c1-2-9-14-11-7-3-5-10-6-4-8-13-12(10)11/h2-8H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8799 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.52003	SlogP: 2.7996	Reactive groups: 0

Topological Properties
Globularity: 0.0200118	Sterimol/B1: 2.15289	Sterimol/B2: 3.04638	Sterimol/B3: 4.15379
Sterimol/B4: 5.64321	Sterimol/L: 13.0389

Surface and Volume Properties
Accessible surface: 404.016	Positive charged surface: 245.056	Negative charged surface: 154.147	Volume: 192.25
Hydrophobic surface: 319.513	Hydrophilic surface: 84.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.