MMsINC Database Search


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

MMsINC code: MMs03085071

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

Oc1ccc(cc1)\C=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H13NO/c19-16-11-6-13(7-12-16)5-9-15-10-8-14-3-1-2-4-17(14)18-15/h1-12,19H/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2306 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.01167	SlogP: 4.1108	Reactive groups: 0

Topological Properties
Globularity: 0.00124816	Sterimol/B1: 2.097	Sterimol/B2: 2.22778	Sterimol/B3: 3.60793
Sterimol/B4: 5.05307	Sterimol/L: 16.8348

Surface and Volume Properties
Accessible surface: 498.744	Positive charged surface: 258.41	Negative charged surface: 234.799	Volume: 250.625
Hydrophobic surface: 427.798	Hydrophilic surface: 70.946

Pharmacophoric Properties
Hydrogen bond donors: 1	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.