MMsINC Database Search


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

MMsINC code: MMs00122261

Type: Ionized
Formula: C₂₀H₁₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1c1c(cc2)cccc1)-c1ccccc1

InChI:

InChI=1/C20H13NO2/c22-20(23)16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8002 kcal/mol

Physical Properties
Molecular Weight: 298.321 g/mol	logS: -6.47633	SlogP: 3.4185	Reactive groups: 0

Topological Properties
Globularity: 0.0175111	Sterimol/B1: 2.64989	Sterimol/B2: 3.45019	Sterimol/B3: 4.43711
Sterimol/B4: 5.6972	Sterimol/L: 16.5382

Surface and Volume Properties
Accessible surface: 517.834	Positive charged surface: 231.364	Negative charged surface: 265.712	Volume: 286.625
Hydrophobic surface: 424.535	Hydrophilic surface: 93.299

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00122260
ASINEX-ZINC00349484