MMsINC Database Search


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

MMsINC code: MMs02658554

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O(C(=O)C)c1ccccc1C(=O)Nc1ccncc1

InChI:

InChI=1/C14H12N2O3/c1-10(17)19-13-5-3-2-4-12(13)14(18)16-11-6-8-15-9-7-11/h2-9H,1H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.272 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.45025	SlogP: 2.2592	Reactive groups: 0

Topological Properties
Globularity: 0.0279475	Sterimol/B1: 2.01713	Sterimol/B2: 2.47089	Sterimol/B3: 3.20267
Sterimol/B4: 8.87598	Sterimol/L: 13.3534

Surface and Volume Properties
Accessible surface: 471.507	Positive charged surface: 295.981	Negative charged surface: 175.526	Volume: 239.5
Hydrophobic surface: 395.527	Hydrophilic surface: 75.98

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.