MMsINC Database Search


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

MMsINC code: MMs02326574

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

OC1Cc2c(cccc2)C1Nc1ccc(cc1)C#N

InChI:

InChI=1/C16H14N2O/c17-10-11-5-7-13(8-6-11)18-16-14-4-2-1-3-12(14)9-15(16)19/h1-8,15-16,18-19H,9H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2787 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.2815	SlogP: 2.72395	Reactive groups: 0

Topological Properties
Globularity: 0.102017	Sterimol/B1: 2.57893	Sterimol/B2: 3.34538	Sterimol/B3: 3.91349
Sterimol/B4: 7.67115	Sterimol/L: 14.5871

Surface and Volume Properties
Accessible surface: 486.204	Positive charged surface: 276.449	Negative charged surface: 209.755	Volume: 249.75
Hydrophobic surface: 342.355	Hydrophilic surface: 143.849

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.