MMsINC Database Search


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

MMsINC code: MMs01972716

Type: Ionized
Formula: C₁₆H₁₁N₂O₂-

SMILES:

O=C([O-])\C=C\c1nc(n2c1C=CC=C2)-c1ccccc1

InChI:

InChI=1/C16H12N2O2/c19-15(20)10-9-13-14-8-4-5-11-18(14)16(17-13)12-6-2-1-3-7-12/h1-11H,(H,19,20)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0245 kcal/mol

Physical Properties
Molecular Weight: 263.276 g/mol	logS: -4.51107	SlogP: 1.8107	Reactive groups: 0

Topological Properties
Globularity: 0.0568618	Sterimol/B1: 3.2111	Sterimol/B2: 3.23901	Sterimol/B3: 4.48946
Sterimol/B4: 7.26193	Sterimol/L: 14.4842

Surface and Volume Properties
Accessible surface: 494.834	Positive charged surface: 229.631	Negative charged surface: 265.203	Volume: 252
Hydrophobic surface: 376.99	Hydrophilic surface: 117.844

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:

MMs01972715
IFLAB-ZINC00070013