MMsINC Database Search


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

MMsINC code: MMs02666343

Type: Ionized
Formula: C₁₆H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C)-c1ncccc1

InChI:

InChI=1/C16H12N2O2/c1-10-5-6-13-11(8-10)12(16(19)20)9-15(18-13)14-4-2-3-7-17-14/h2-9H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2139 kcal/mol

Physical Properties
Molecular Weight: 263.276 g/mol	logS: -3.78303	SlogP: 1.96872	Reactive groups: 0

Topological Properties
Globularity: 0.00658876	Sterimol/B1: 2.52574	Sterimol/B2: 2.60646	Sterimol/B3: 3.81238
Sterimol/B4: 6.25562	Sterimol/L: 15.1898

Surface and Volume Properties
Accessible surface: 482.926	Positive charged surface: 256.097	Negative charged surface: 221.787	Volume: 249.25
Hydrophobic surface: 365.719	Hydrophilic surface: 117.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02666342
PUBCHEM-ZINC00373491