MMsINC Database Search


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

MMsINC code: MMs01585299

Type: Neutral
Formula: C₁₇H₁₂N₂O₂

SMILES:

o1c2c(nc1/C(=C/c1ccccc1OC)/C#N)cccc2

InChI:

InChI=1/C17H12N2O2/c1-20-15-8-4-2-6-12(15)10-13(11-18)17-19-14-7-3-5-9-16(14)21-17/h2-10H,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7957 kcal/mol

Physical Properties
Molecular Weight: 276.295 g/mol	logS: -4.53133	SlogP: 3.90058	Reactive groups: 0

Topological Properties
Globularity: 0.0209456	Sterimol/B1: 2.47765	Sterimol/B2: 2.5941	Sterimol/B3: 3.2278
Sterimol/B4: 7.82966	Sterimol/L: 15.9815

Surface and Volume Properties
Accessible surface: 518.202	Positive charged surface: 308.863	Negative charged surface: 209.339	Volume: 266.125
Hydrophobic surface: 416.797	Hydrophilic surface: 101.405

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.