MMsINC Database Search


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

MMsINC code: MMs02299457

Type: Neutral
Formula: C₁₉H₁₄N₂O₄

SMILES:

O(C)c1ccc(cc1)C=1NC(=O)C(C#N)=C(C=1)c1ccc(O)cc1O

InChI:

InChI=1/C19H14N2O4/c1-25-13-5-2-11(3-6-13)17-9-15(16(10-20)19(24)21-17)14-7-4-12(22)8-18(14)23/h2-9,22-23H,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4826 kcal/mol

Physical Properties
Molecular Weight: 334.331 g/mol	logS: -4.24797	SlogP: 2.55448	Reactive groups: 0

Topological Properties
Globularity: 0.0504667	Sterimol/B1: 2.90619	Sterimol/B2: 3.70987	Sterimol/B3: 3.86005
Sterimol/B4: 8.09874	Sterimol/L: 16.4496

Surface and Volume Properties
Accessible surface: 569.249	Positive charged surface: 328.269	Negative charged surface: 240.98	Volume: 304.875
Hydrophobic surface: 356.04	Hydrophilic surface: 213.209

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.