MMsINC Database Search


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

MMsINC code: MMs02093900

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=C1Nc2c(N(C(=O)c3ccccc3)C1C)cccc2

InChI:

InChI=1/C16H14N2O2/c1-11-15(19)17-13-9-5-6-10-14(13)18(11)16(20)12-7-3-2-4-8-12/h2-11H,1H3,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.905 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.92702	SlogP: 2.674	Reactive groups: 0

Topological Properties
Globularity: 0.13041	Sterimol/B1: 2.16053	Sterimol/B2: 2.84201	Sterimol/B3: 4.68347
Sterimol/B4: 6.05467	Sterimol/L: 14.2366

Surface and Volume Properties
Accessible surface: 474.62	Positive charged surface: 251.692	Negative charged surface: 222.928	Volume: 251.5
Hydrophobic surface: 364.004	Hydrophilic surface: 110.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.