MMsINC Database Search


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

MMsINC code: MMs03322249

Type: Neutral
Formula: C₂₀H₁₄N₂O₂

SMILES:

OC(=O)c1cc(nc2c1cccc2)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H14N2O2/c23-20(24)17-11-14(22-19-8-4-2-6-16(17)19)10-9-13-12-21-18-7-3-1-5-15(13)18/h1-12,21H,(H,23,24)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9825 kcal/mol

Physical Properties
Molecular Weight: 314.344 g/mol	logS: -4.63292	SlogP: 4.5847	Reactive groups: 0

Topological Properties
Globularity: 4.72013e-05	Sterimol/B1: 2.097	Sterimol/B2: 2.11946	Sterimol/B3: 3.54569
Sterimol/B4: 7.37529	Sterimol/L: 16.6413

Surface and Volume Properties
Accessible surface: 564.917	Positive charged surface: 287.322	Negative charged surface: 266.293	Volume: 302.875
Hydrophobic surface: 410.021	Hydrophilic surface: 154.896

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03322250
PUBCHEM-ZINC05604855