MMsINC Database Search


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

MMsINC code: MMs01719623

Type: Neutral
Formula: C₁₇H₁₂N₂O₂

SMILES:

O(C(=O)c1[nH]c2c(c1)cccc2)Cc1ccccc1C#N

InChI:

InChI=1/C17H12N2O2/c18-10-13-6-1-2-7-14(13)11-21-17(20)16-9-12-5-3-4-8-15(12)19-16/h1-9,19H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5993 kcal/mol

Physical Properties
Molecular Weight: 276.295 g/mol	logS: -4.32826	SlogP: 3.66298	Reactive groups: 0

Topological Properties
Globularity: 0.0028022	Sterimol/B1: 2.37198	Sterimol/B2: 2.37813	Sterimol/B3: 4.44864
Sterimol/B4: 5.16479	Sterimol/L: 16.6519

Surface and Volume Properties
Accessible surface: 520.583	Positive charged surface: 256.271	Negative charged surface: 258.748	Volume: 266.625
Hydrophobic surface: 386.088	Hydrophilic surface: 134.495

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.