MMsINC Database Search


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

MMsINC code: MMs02032030

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O=C1NC(=O)c2c1cc(NC(=O)c1ccc(cc1)C)cc2

InChI:

InChI=1/C16H12N2O3/c1-9-2-4-10(5-3-9)14(19)17-11-6-7-12-13(8-11)16(21)18-15(12)20/h2-8H,1H3,(H,17,19)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3735 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.48463	SlogP: 2.13092	Reactive groups: 0

Topological Properties
Globularity: 0.0147782	Sterimol/B1: 2.47168	Sterimol/B2: 2.88789	Sterimol/B3: 4.28047
Sterimol/B4: 4.53745	Sterimol/L: 16.7289

Surface and Volume Properties
Accessible surface: 506.399	Positive charged surface: 270.79	Negative charged surface: 235.609	Volume: 255.125
Hydrophobic surface: 330.954	Hydrophilic surface: 175.445

Pharmacophoric Properties
Hydrogen bond donors: 2	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.