MMsINC Database Search


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

MMsINC code: MMs02102451

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O(C)c1ccc(-n2ncc(c2)C(=O)c2ccccc2O)cc1

InChI:

InChI=1/C17H14N2O3/c1-22-14-8-6-13(7-9-14)19-11-12(10-18-19)17(21)15-4-2-3-5-16(15)20/h2-11,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8977 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -3.30003	SlogP: 2.8175	Reactive groups: 0

Topological Properties
Globularity: 0.0449277	Sterimol/B1: 3.54525	Sterimol/B2: 3.78396	Sterimol/B3: 3.94179
Sterimol/B4: 4.80102	Sterimol/L: 18.4199

Surface and Volume Properties
Accessible surface: 542.421	Positive charged surface: 315.855	Negative charged surface: 226.566	Volume: 281
Hydrophobic surface: 427.176	Hydrophilic surface: 115.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.