MMsINC Database Search


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

MMsINC code: MMs02519433

Type: Neutral
Formula: C₁₆H₉ClN₂O₂

SMILES:

Clc1cc\2c(NC(=O)/C/2=C\2/Nc3c(cccc3)C/2=O)cc1

InChI:

InChI=1/C16H9ClN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2846 kcal/mol

Physical Properties
Molecular Weight: 296.713 g/mol	logS: -5.06917	SlogP: 3.3116	Reactive groups: 1

Topological Properties
Globularity: 0.00152958	Sterimol/B1: 2.18841	Sterimol/B2: 2.30851	Sterimol/B3: 4.53187
Sterimol/B4: 6.21437	Sterimol/L: 14.6309

Surface and Volume Properties
Accessible surface: 481.864	Positive charged surface: 233.599	Negative charged surface: 248.265	Volume: 255.625
Hydrophobic surface: 363.452	Hydrophilic surface: 118.412

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.