MMsINC Database Search


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

MMsINC code: MMs03322250

Type: Ionized
Formula: C₂₀H₁₃N₂O₂-

SMILES:

O=C([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)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6494 kcal/mol

Physical Properties
Molecular Weight: 313.336 g/mol	logS: -4.89337	SlogP: 3.25	Reactive groups: 0

Topological Properties
Globularity: 0.00122665	Sterimol/B1: 2.41062	Sterimol/B2: 2.46414	Sterimol/B3: 3.15278
Sterimol/B4: 7.55517	Sterimol/L: 16.5928

Surface and Volume Properties
Accessible surface: 560.295	Positive charged surface: 256.211	Negative charged surface: 293.033	Volume: 300.375
Hydrophobic surface: 409.389	Hydrophilic surface: 150.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03322249
PUBCHEM-ZINC05604855