MMsINC Database Search


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

MMsINC code: MMs00063186

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

OC=1c2c(NC(=O)C=1C(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C17H14N2O3/c20-15-12-8-4-5-9-13(12)19-17(22)14(15)16(21)18-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21)(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6011 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -3.83933	SlogP: 2.4906	Reactive groups: 0

Topological Properties
Globularity: 0.0878766	Sterimol/B1: 2.35293	Sterimol/B2: 3.35426	Sterimol/B3: 5.59148
Sterimol/B4: 5.70725	Sterimol/L: 15.8789

Surface and Volume Properties
Accessible surface: 530.649	Positive charged surface: 295.543	Negative charged surface: 235.107	Volume: 273.25
Hydrophobic surface: 389.026	Hydrophilic surface: 141.623

Pharmacophoric Properties
Hydrogen bond donors: 3	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.