MMsINC Database Search


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

MMsINC code: MMs00815834

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

o1c2c(nc1\C=C\c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C16H13NO2/c1-18-13-9-6-12(7-10-13)8-11-16-17-14-4-2-3-5-15(14)19-16/h2-11H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7051 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.14437	SlogP: 4.0068	Reactive groups: 0

Topological Properties
Globularity: 0.00238374	Sterimol/B1: 2.3745	Sterimol/B2: 2.37462	Sterimol/B3: 3.18716
Sterimol/B4: 5.16305	Sterimol/L: 17.8781

Surface and Volume Properties
Accessible surface: 506.993	Positive charged surface: 302.12	Negative charged surface: 204.873	Volume: 248.875
Hydrophobic surface: 450.809	Hydrophilic surface: 56.184

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.