MMsINC Database Search


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

MMsINC code: MMs02386018

Type: Neutral
Formula: C₁₆H₁₀N₂O₂

SMILES:

O=C/1c2c(N\C\1=C/1\Nc3c(cccc3)C\1=O)cccc2

InChI:

InChI=1/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.456 kcal/mol

Physical Properties
Molecular Weight: 262.268 g/mol	logS: -4.31656	SlogP: 2.8148	Reactive groups: 1

Topological Properties
Globularity: 2.66854e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10147	Sterimol/B3: 3.60276
Sterimol/B4: 4.56649	Sterimol/L: 15.5807

Surface and Volume Properties
Accessible surface: 476.241	Positive charged surface: 271.887	Negative charged surface: 204.353	Volume: 242.875
Hydrophobic surface: 366.857	Hydrophilic surface: 109.384

Pharmacophoric Properties
Hydrogen bond donors: 2	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.