MMsINC Database Search


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

MMsINC code: MMs01072683

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

O=C1N(NC(=O)\C=C\c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H12N2O3/c20-15(11-10-12-6-2-1-3-7-12)18-19-16(21)13-8-4-5-9-14(13)17(19)22/h1-11H,(H,18,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1376 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -4.49294	SlogP: 2.0272	Reactive groups: 0

Topological Properties
Globularity: 0.0348908	Sterimol/B1: 3.33961	Sterimol/B2: 3.50064	Sterimol/B3: 3.6478
Sterimol/B4: 3.75666	Sterimol/L: 18.2403

Surface and Volume Properties
Accessible surface: 540.498	Positive charged surface: 258.639	Negative charged surface: 281.859	Volume: 271.375
Hydrophobic surface: 408.77	Hydrophilic surface: 131.728

Pharmacophoric Properties
Hydrogen bond donors: 1	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.