MMsINC Database Search


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

MMsINC code: MMs00261062

Type: Ionized
Formula: C₁₆H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C)-c1ccncc1

InChI:

InChI=1/C16H12N2O2/c1-10-2-3-14-12(8-10)13(16(19)20)9-15(18-14)11-4-6-17-7-5-11/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)=61.2856 kcal/mol

Physical Properties
Molecular Weight: 263.276 g/mol	logS: -3.81423	SlogP: 1.96872	Reactive groups: 0

Topological Properties
Globularity: 0.0162836	Sterimol/B1: 2.52435	Sterimol/B2: 2.81247	Sterimol/B3: 3.852
Sterimol/B4: 6.12965	Sterimol/L: 14.5227

Surface and Volume Properties
Accessible surface: 483.505	Positive charged surface: 264.686	Negative charged surface: 207.64	Volume: 249.375
Hydrophobic surface: 365.676	Hydrophilic surface: 117.829

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:

MMs00261061
ASINEX-ZINC02037264