MMsINC Database Search


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

MMsINC code: MMs00089293

Type: Ionized
Formula: C₁₆H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ccc(N)cc1

InChI:

InChI=1/C16H12N2O2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,17H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4336 kcal/mol

Physical Properties
Molecular Weight: 263.276 g/mol	logS: -4.31933	SlogP: 1.8475	Reactive groups: 0

Topological Properties
Globularity: 0.0164412	Sterimol/B1: 2.48327	Sterimol/B2: 3.12665	Sterimol/B3: 3.60675
Sterimol/B4: 6.41475	Sterimol/L: 15.0541

Surface and Volume Properties
Accessible surface: 482.8	Positive charged surface: 242.099	Negative charged surface: 230.184	Volume: 249
Hydrophobic surface: 319.546	Hydrophilic surface: 163.254

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:

MMs00089292
ASINEX-ZINC00193366